REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lra_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVRKQDTQRA LHLLEEYRSK LSQTEDRQLR SSIERVINIF QSNLFQALID DATA SEQUENCE IQEFYEVTLL DNPKLEVLFQ GPGSDTGLYE LLAALPAQLQ PHVDSQEDLT DATA SEQUENCE FLWDMFXXXS LHSLVKIHEK LHYYEKQSPV PILHGAAALA DDLAEELQNK DATA SEQUENCE PLNSEIRELL KLLSKPNVKA LLSVHDTVAQ KNYDLEVLFQ GPALGEPVRL DATA SEQUENCE ERDICRAIEL LEKLQRSGEV PPQKLQALQR VLQSEFCNAV REVYEHVYET DATA SEQUENCE VDIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 3 V N 3.653 123.551 119.914 -0.026 0.000 2.493 3 V HA 0.086 4.206 4.120 0.000 0.000 0.292 3 V C 1.248 177.326 176.094 -0.027 0.000 1.016 3 V CA 0.178 62.462 62.300 -0.027 0.000 1.097 3 V CB -0.142 31.656 31.823 -0.042 0.000 0.947 3 V HN 0.404 nan 8.190 nan 0.000 0.479 4 R N 3.474 123.973 120.500 -0.001 0.000 2.459 4 R HA 0.239 4.579 4.340 0.000 0.000 0.281 4 R C 1.138 177.455 176.300 0.029 0.000 1.050 4 R CA -0.827 55.272 56.100 -0.002 0.000 1.055 4 R CB 0.859 31.165 30.300 0.010 0.000 1.045 4 R HN 0.561 nan 8.270 nan 0.000 0.495 5 K N 2.447 122.857 120.400 0.017 0.000 2.044 5 K HA -0.284 4.037 4.320 0.000 0.000 0.210 5 K C 1.987 178.645 176.600 0.098 0.000 1.049 5 K CA 2.290 58.610 56.287 0.055 0.000 0.927 5 K CB -0.054 32.479 32.500 0.055 0.000 0.713 5 K HN 0.692 nan 8.250 nan 0.000 0.443 6 Q N -0.150 119.697 119.800 0.079 0.000 2.096 6 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 6 Q C 1.165 177.245 176.000 0.134 0.000 0.982 6 Q CA 1.891 57.744 55.803 0.084 0.000 0.850 6 Q CB -0.400 28.364 28.738 0.044 0.000 0.901 6 Q HN 0.314 nan 8.270 nan 0.000 0.422 7 D N 1.483 121.990 120.400 0.178 0.000 2.078 7 D HA -0.169 4.471 4.640 0.000 0.000 0.193 7 D C 2.255 178.784 176.300 0.382 0.000 0.990 7 D CA 2.582 56.780 54.000 0.330 0.000 0.827 7 D CB -0.672 40.291 40.800 0.272 0.000 0.975 7 D HN 0.607 nan 8.370 nan 0.000 0.451 8 T N -0.530 114.218 114.554 0.323 0.000 2.778 8 T HA -0.208 4.142 4.350 0.000 0.000 0.269 8 T C 1.795 176.794 174.700 0.498 0.000 1.050 8 T CA 1.151 63.562 62.100 0.517 0.000 1.137 8 T CB -0.098 68.996 68.868 0.376 0.000 0.860 8 T HN 0.013 nan 8.240 nan 0.000 0.468 9 Q N 0.881 120.871 119.800 0.318 0.000 1.994 9 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 9 Q C 2.591 178.721 176.000 0.216 0.000 0.976 9 Q CA 1.441 57.392 55.803 0.247 0.000 0.828 9 Q CB -0.473 28.363 28.738 0.163 0.000 0.894 9 Q HN 0.643 nan 8.270 nan 0.000 0.432 10 R N 0.441 121.038 120.500 0.161 0.000 2.120 10 R HA -0.088 4.252 4.340 0.000 0.000 0.234 10 R C 1.990 178.412 176.300 0.204 0.000 1.123 10 R CA 1.237 57.370 56.100 0.054 0.000 0.975 10 R CB -0.097 30.097 30.300 -0.177 0.000 0.866 10 R HN 0.206 nan 8.270 nan 0.000 0.446 11 A N 1.183 124.242 122.820 0.399 0.000 2.014 11 A HA -0.070 4.250 4.320 0.000 0.000 0.218 11 A C 2.054 179.741 177.584 0.172 0.000 1.163 11 A CA 0.607 52.911 52.037 0.445 0.000 0.652 11 A CB -0.360 18.876 19.000 0.394 0.000 0.808 11 A HN 0.372 nan 8.150 nan 0.000 0.449 12 L N -0.691 120.621 121.223 0.149 0.000 2.109 12 L HA -0.119 4.221 4.340 0.000 0.000 0.207 12 L C 2.370 179.282 176.870 0.071 0.000 1.086 12 L CA 2.376 57.244 54.840 0.048 0.000 0.760 12 L CB -1.028 41.145 42.059 0.191 0.000 0.910 12 L HN 0.666 nan 8.230 nan 0.000 0.437 13 H N 0.694 119.782 119.070 0.029 0.000 2.256 13 H HA -0.171 4.385 4.556 0.000 0.000 0.299 13 H C 2.339 177.635 175.328 -0.054 0.000 1.071 13 H CA 2.192 58.232 56.048 -0.013 0.000 1.280 13 H CB -0.256 29.498 29.762 -0.013 0.000 1.370 13 H HN 0.330 nan 8.280 nan 0.000 0.490 14 L N 0.120 121.518 121.223 0.292 0.000 2.012 14 L HA -0.216 4.124 4.340 0.000 0.000 0.210 14 L C 2.980 179.880 176.870 0.051 0.000 1.073 14 L CA 0.996 55.930 54.840 0.157 0.000 0.748 14 L CB -0.647 41.595 42.059 0.306 0.000 0.891 14 L HN 0.225 nan 8.230 nan 0.000 0.431 15 L N 0.057 121.329 121.223 0.082 0.000 2.079 15 L HA -0.219 4.121 4.340 0.000 0.000 0.210 15 L C 2.401 179.232 176.870 -0.065 0.000 1.081 15 L CA 1.770 56.611 54.840 0.001 0.000 0.752 15 L CB -0.553 41.413 42.059 -0.154 0.000 0.896 15 L HN 0.233 nan 8.230 nan 0.000 0.433 16 E N -1.074 119.057 120.200 -0.115 0.000 2.072 16 E HA -0.212 4.138 4.350 0.000 0.000 0.190 16 E C 2.021 178.511 176.600 -0.182 0.000 0.982 16 E CA 0.944 57.257 56.400 -0.145 0.000 0.803 16 E CB -0.019 29.586 29.700 -0.159 0.000 0.755 16 E HN 0.534 nan 8.360 nan 0.000 0.453 17 E N 0.081 120.111 120.200 -0.284 0.000 2.021 17 E HA -0.237 4.113 4.350 0.000 0.000 0.200 17 E C 1.639 178.070 176.600 -0.281 0.000 1.015 17 E CA 1.442 57.621 56.400 -0.368 0.000 0.824 17 E CB -0.140 29.220 29.700 -0.567 0.000 0.762 17 E HN 0.301 nan 8.360 nan 0.000 0.454 18 Y N 0.302 120.561 120.300 -0.070 0.000 2.569 18 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 18 Y C 2.310 178.131 175.900 -0.132 0.000 1.144 18 Y CA 1.012 59.063 58.100 -0.083 0.000 1.321 18 Y CB -0.376 38.048 38.460 -0.060 0.000 0.982 18 Y HN 0.087 nan 8.280 nan 0.000 0.558 19 R N 0.149 120.637 120.500 -0.020 0.000 2.127 19 R HA -0.100 4.241 4.340 0.000 0.000 0.217 19 R C 2.249 178.504 176.300 -0.074 0.000 1.074 19 R CA 1.240 57.300 56.100 -0.066 0.000 0.991 19 R CB -0.106 30.144 30.300 -0.083 0.000 0.895 19 R HN 0.420 nan 8.270 nan 0.000 0.450 20 S N 0.489 116.144 115.700 -0.075 0.000 2.387 20 S HA -0.040 4.430 4.470 0.000 0.000 0.226 20 S C 1.365 175.933 174.600 -0.054 0.000 1.026 20 S CA 0.633 58.792 58.200 -0.068 0.000 0.972 20 S CB -0.071 63.082 63.200 -0.079 0.000 0.814 20 S HN 0.255 nan 8.310 nan 0.000 0.477 21 K N 1.233 121.607 120.400 -0.044 0.000 2.743 21 K HA 0.291 4.612 4.320 0.000 0.000 0.219 21 K C -0.490 176.077 176.600 -0.054 0.000 1.003 21 K CA 0.127 56.400 56.287 -0.023 0.000 1.156 21 K CB -0.479 32.039 32.500 0.029 0.000 0.932 21 K HN 0.434 nan 8.250 nan 0.000 0.490 22 L N -1.592 119.586 121.223 -0.076 0.000 2.371 22 L HA 0.221 4.561 4.340 0.000 0.000 0.262 22 L C 0.652 177.488 176.870 -0.056 0.000 1.006 22 L CA -0.432 54.353 54.840 -0.092 0.000 0.818 22 L CB 2.070 44.044 42.059 -0.143 0.000 1.354 22 L HN -0.133 nan 8.230 nan 0.000 0.415 23 S N -0.223 115.452 115.700 -0.042 0.000 3.393 23 S HA 0.146 4.616 4.470 0.000 0.000 0.209 23 S C 0.698 175.281 174.600 -0.028 0.000 0.897 23 S CA 0.335 58.517 58.200 -0.030 0.000 0.825 23 S CB 0.533 63.722 63.200 -0.018 0.000 0.898 23 S HN 0.769 nan 8.310 nan 0.000 0.615 24 Q N -0.420 119.368 119.800 -0.021 0.000 1.892 24 Q HA 0.191 4.531 4.340 0.000 0.000 0.200 24 Q C -0.661 175.330 176.000 -0.014 0.000 0.726 24 Q CA 0.064 55.856 55.803 -0.019 0.000 0.853 24 Q CB 1.080 29.810 28.738 -0.014 0.000 1.211 24 Q HN 0.434 nan 8.270 nan 0.000 0.420 25 T N 1.266 115.815 114.554 -0.009 0.000 2.780 25 T HA 0.165 4.515 4.350 0.000 0.000 0.294 25 T C 0.043 174.745 174.700 0.003 0.000 0.949 25 T CA 0.746 62.846 62.100 0.000 0.000 1.074 25 T CB 0.689 69.562 68.868 0.009 0.000 0.910 25 T HN 0.545 nan 8.240 nan 0.000 0.501 26 E N 2.902 123.105 120.200 0.005 0.000 2.660 26 E HA -0.255 4.095 4.350 0.000 0.000 0.260 26 E C -0.244 176.352 176.600 -0.007 0.000 1.122 26 E CA 2.124 58.530 56.400 0.011 0.000 0.755 26 E CB -2.127 27.598 29.700 0.040 0.000 1.345 26 E HN 0.850 nan 8.360 nan 0.000 0.421 27 D N -1.657 118.728 120.400 -0.025 0.000 2.516 27 D HA 0.115 4.755 4.640 0.000 0.000 0.241 27 D C 1.275 177.548 176.300 -0.044 0.000 1.246 27 D CA -0.120 53.851 54.000 -0.048 0.000 0.808 27 D CB -0.136 40.622 40.800 -0.070 0.000 1.147 27 D HN 0.203 nan 8.370 nan 0.000 0.527 28 R N 0.280 120.761 120.500 -0.031 0.000 2.357 28 R HA 0.052 4.392 4.340 0.000 0.000 0.202 28 R C 1.064 177.344 176.300 -0.033 0.000 1.047 28 R CA 1.026 57.108 56.100 -0.029 0.000 1.034 28 R CB 0.170 30.458 30.300 -0.021 0.000 0.875 28 R HN 0.315 nan 8.270 nan 0.000 0.473 29 Q N -1.293 118.484 119.800 -0.038 0.000 2.570 29 Q HA -0.009 4.331 4.340 0.000 0.000 0.222 29 Q C 1.578 177.542 176.000 -0.060 0.000 0.769 29 Q CA -0.107 55.670 55.803 -0.043 0.000 0.934 29 Q CB -0.116 28.601 28.738 -0.035 0.000 1.309 29 Q HN 0.167 nan 8.270 nan 0.000 0.565 30 L N 2.011 123.197 121.223 -0.062 0.000 2.189 30 L HA -0.159 4.181 4.340 0.000 0.000 0.214 30 L C 2.008 178.818 176.870 -0.100 0.000 1.097 30 L CA 1.815 56.605 54.840 -0.083 0.000 0.764 30 L CB -0.202 41.811 42.059 -0.076 0.000 0.900 30 L HN 0.089 nan 8.230 nan 0.000 0.436 31 R N -1.888 118.560 120.500 -0.087 0.000 2.064 31 R HA 0.021 4.361 4.340 0.000 0.000 0.221 31 R C 2.341 178.593 176.300 -0.080 0.000 1.136 31 R CA 1.051 57.098 56.100 -0.088 0.000 0.980 31 R CB -0.778 29.477 30.300 -0.075 0.000 0.876 31 R HN 0.325 nan 8.270 nan 0.000 0.437 32 S N 0.365 116.026 115.700 -0.065 0.000 2.462 32 S HA -0.154 4.316 4.470 0.000 0.000 0.243 32 S C 1.905 176.465 174.600 -0.067 0.000 1.003 32 S CA 1.644 59.811 58.200 -0.056 0.000 0.970 32 S CB -0.134 63.041 63.200 -0.043 0.000 0.762 32 S HN 0.266 nan 8.310 nan 0.000 0.510 33 S N 0.223 115.873 115.700 -0.084 0.000 2.398 33 S HA 0.235 4.706 4.470 0.000 0.000 0.220 33 S C 1.621 176.139 174.600 -0.137 0.000 1.046 33 S CA 0.439 58.577 58.200 -0.103 0.000 0.953 33 S CB -0.343 62.791 63.200 -0.110 0.000 0.856 33 S HN 0.586 nan 8.310 nan 0.000 0.506 34 I N 1.886 122.365 120.570 -0.151 0.000 2.657 34 I HA -0.131 4.039 4.170 0.000 0.000 0.261 34 I C 2.437 178.458 176.117 -0.160 0.000 1.212 34 I CA 1.137 62.326 61.300 -0.186 0.000 1.453 34 I CB -0.206 37.696 38.000 -0.165 0.000 1.092 34 I HN 0.358 nan 8.210 nan 0.000 0.452 35 E N 1.297 121.427 120.200 -0.117 0.000 2.046 35 E HA -0.168 4.182 4.350 0.000 0.000 0.190 35 E C 2.247 178.793 176.600 -0.090 0.000 0.982 35 E CA 1.171 57.516 56.400 -0.093 0.000 0.800 35 E CB 0.012 29.672 29.700 -0.067 0.000 0.756 35 E HN 0.145 nan 8.360 nan 0.000 0.449 36 R N 0.324 120.772 120.500 -0.087 0.000 2.136 36 R HA -0.153 4.188 4.340 0.000 0.000 0.242 36 R C 2.444 178.690 176.300 -0.090 0.000 1.131 36 R CA 1.668 57.724 56.100 -0.075 0.000 0.937 36 R CB -1.615 28.644 30.300 -0.068 0.000 0.863 36 R HN 0.247 nan 8.270 nan 0.000 0.435 37 V N 1.951 121.789 119.914 -0.127 0.000 2.343 37 V HA -0.229 3.891 4.120 0.000 0.000 0.247 37 V C 2.567 178.600 176.094 -0.103 0.000 1.051 37 V CA 1.534 63.756 62.300 -0.130 0.000 1.036 37 V CB -0.506 31.127 31.823 -0.316 0.000 0.654 37 V HN 0.137 nan 8.190 nan 0.000 0.451 38 I N 1.063 121.544 120.570 -0.147 0.000 2.069 38 I HA -0.330 3.840 4.170 0.000 0.000 0.237 38 I C 2.688 178.794 176.117 -0.019 0.000 1.053 38 I CA 2.293 63.535 61.300 -0.097 0.000 1.311 38 I CB -1.856 36.090 38.000 -0.090 0.000 1.030 38 I HN 0.596 nan 8.210 nan 0.000 0.398 39 N N 1.609 120.285 118.700 -0.041 0.000 2.011 39 N HA -0.228 4.513 4.740 0.000 0.000 0.199 39 N C 2.050 177.519 175.510 -0.068 0.000 1.047 39 N CA 2.129 55.159 53.050 -0.034 0.000 0.863 39 N CB -0.752 37.711 38.487 -0.040 0.000 1.056 39 N HN 0.420 nan 8.380 nan 0.000 0.427 40 I N -0.981 119.502 120.570 -0.144 0.000 2.145 40 I HA -0.227 3.943 4.170 0.000 0.000 0.244 40 I C 2.342 178.119 176.117 -0.567 0.000 1.075 40 I CA 2.073 63.139 61.300 -0.390 0.000 1.332 40 I CB -0.622 37.116 38.000 -0.437 0.000 1.033 40 I HN 0.295 nan 8.210 nan 0.000 0.410 41 F N 1.044 120.641 119.950 -0.589 0.000 2.126 41 F HA -0.285 4.242 4.527 0.000 0.000 0.299 41 F C 2.854 178.636 175.800 -0.029 0.000 1.096 41 F CA 1.769 59.510 58.000 -0.431 0.000 1.255 41 F CB -0.287 38.596 39.000 -0.195 0.000 0.997 41 F HN 0.234 nan 8.300 nan 0.000 0.479 42 Q N -0.224 119.660 119.800 0.139 0.000 2.378 42 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 42 Q C 1.167 177.238 176.000 0.118 0.000 0.954 42 Q CA 0.550 56.436 55.803 0.138 0.000 0.901 42 Q CB -0.425 28.375 28.738 0.103 0.000 0.981 42 Q HN 0.229 nan 8.270 nan 0.000 0.483 43 S N 0.782 116.527 115.700 0.074 0.000 2.554 43 S HA -0.085 4.386 4.470 0.000 0.000 0.290 43 S C 0.621 175.313 174.600 0.153 0.000 1.309 43 S CA 0.177 58.443 58.200 0.110 0.000 1.047 43 S CB 0.452 63.714 63.200 0.102 0.000 0.828 43 S HN 0.510 nan 8.310 nan 0.000 0.509 44 N N 1.644 120.437 118.700 0.155 0.000 2.142 44 N HA -0.093 4.647 4.740 0.000 0.000 0.186 44 N C 1.673 177.197 175.510 0.024 0.000 1.023 44 N CA 1.067 54.194 53.050 0.129 0.000 0.852 44 N CB -0.238 38.342 38.487 0.155 0.000 0.998 44 N HN 0.582 nan 8.380 nan 0.000 0.424 45 L N 0.679 121.974 121.223 0.121 0.000 1.990 45 L HA -0.170 4.171 4.340 0.000 0.000 0.213 45 L C 1.839 178.771 176.870 0.104 0.000 1.072 45 L CA 1.669 56.578 54.840 0.114 0.000 0.755 45 L CB -1.126 41.087 42.059 0.257 0.000 0.889 45 L HN 0.125 nan 8.230 nan 0.000 0.432 46 F N 0.418 120.395 119.950 0.046 0.000 2.065 46 F HA -0.323 4.205 4.527 0.000 0.000 0.298 46 F C 2.775 178.471 175.800 -0.174 0.000 1.112 46 F CA 2.401 60.304 58.000 -0.160 0.000 1.212 46 F CB -0.665 38.056 39.000 -0.466 0.000 0.975 46 F HN 0.353 nan 8.300 nan 0.000 0.476 47 Q N -0.235 119.507 119.800 -0.097 0.000 2.152 47 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 47 Q C 2.222 178.028 176.000 -0.324 0.000 0.985 47 Q CA 1.576 57.299 55.803 -0.132 0.000 0.863 47 Q CB -0.359 28.434 28.738 0.091 0.000 0.904 47 Q HN 0.531 nan 8.270 nan 0.000 0.422 48 A N 0.340 122.775 122.820 -0.642 0.000 1.929 48 A HA -0.109 4.211 4.320 0.000 0.000 0.216 48 A C 1.995 179.380 177.584 -0.331 0.000 1.176 48 A CA 0.819 52.372 52.037 -0.806 0.000 0.628 48 A CB -0.475 17.970 19.000 -0.925 0.000 0.816 48 A HN 0.399 nan 8.150 nan 0.000 0.444 49 L N -0.580 120.459 121.223 -0.307 0.000 2.017 49 L HA -0.174 4.167 4.340 0.000 0.000 0.208 49 L C 2.440 179.166 176.870 -0.240 0.000 1.073 49 L CA 1.314 56.010 54.840 -0.239 0.000 0.745 49 L CB -0.615 41.282 42.059 -0.270 0.000 0.894 49 L HN 0.346 nan 8.230 nan 0.000 0.432 50 I N 0.042 120.390 120.570 -0.370 0.000 2.208 50 I HA -0.309 3.862 4.170 0.000 0.000 0.245 50 I C 2.030 178.101 176.117 -0.078 0.000 1.097 50 I CA 1.290 62.430 61.300 -0.267 0.000 1.363 50 I CB -0.415 37.397 38.000 -0.313 0.000 1.051 50 I HN 0.270 nan 8.210 nan 0.000 0.413 51 D N 0.888 121.287 120.400 -0.003 0.000 2.097 51 D HA -0.099 4.541 4.640 0.000 0.000 0.197 51 D C 2.260 178.694 176.300 0.224 0.000 0.984 51 D CA 1.267 55.376 54.000 0.180 0.000 0.826 51 D CB -0.195 40.750 40.800 0.242 0.000 0.973 51 D HN 0.305 nan 8.370 nan 0.000 0.460 52 I N 0.681 121.330 120.570 0.132 0.000 2.113 52 I HA -0.267 3.904 4.170 0.000 0.000 0.238 52 I C 2.578 178.827 176.117 0.221 0.000 1.070 52 I CA 1.049 62.481 61.300 0.219 0.000 1.332 52 I CB -0.460 37.595 38.000 0.091 0.000 1.044 52 I HN 0.030 nan 8.210 nan 0.000 0.402 53 Q N 1.405 121.257 119.800 0.086 0.000 2.077 53 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 53 Q C 2.035 178.060 176.000 0.041 0.000 0.989 53 Q CA 2.349 58.182 55.803 0.051 0.000 0.853 53 Q CB -0.157 28.570 28.738 -0.018 0.000 0.907 53 Q HN 0.593 nan 8.270 nan 0.000 0.418 54 E N -1.237 118.964 120.200 0.002 0.000 2.107 54 E HA -0.107 4.243 4.350 0.000 0.000 0.191 54 E C 1.747 178.239 176.600 -0.180 0.000 0.982 54 E CA 0.687 57.025 56.400 -0.104 0.000 0.809 54 E CB -0.062 29.531 29.700 -0.179 0.000 0.756 54 E HN 0.324 nan 8.360 nan 0.000 0.459 55 F N -0.931 118.994 119.950 -0.041 0.000 2.293 55 F HA -0.018 4.509 4.527 0.000 0.000 0.297 55 F C 0.987 176.614 175.800 -0.288 0.000 1.089 55 F CA 0.795 58.697 58.000 -0.164 0.000 1.377 55 F CB 0.250 39.097 39.000 -0.254 0.000 1.051 55 F HN 0.074 nan 8.300 nan 0.000 0.511 56 Y N -0.140 120.270 120.300 0.182 0.000 2.681 56 Y HA 0.243 4.793 4.550 0.001 0.000 0.267 56 Y C 0.041 175.974 175.900 0.056 0.000 1.166 56 Y CA -1.023 57.145 58.100 0.114 0.000 1.209 56 Y CB -0.873 37.642 38.460 0.090 0.000 1.161 56 Y HN -0.057 nan 8.280 nan 0.000 0.534 57 E N 0.257 120.533 120.200 0.127 0.000 2.173 57 E HA -0.178 4.173 4.350 0.000 0.000 0.160 57 E C -0.861 175.789 176.600 0.083 0.000 1.581 57 E CA 0.186 56.629 56.400 0.072 0.000 0.618 57 E CB -0.872 28.856 29.700 0.047 0.000 1.049 57 E HN 0.053 nan 8.360 nan 0.000 0.311 58 V N 1.977 121.940 119.914 0.080 0.000 2.465 58 V HA 0.426 4.546 4.120 0.000 0.000 0.279 58 V C 0.653 176.776 176.094 0.048 0.000 1.045 58 V CA -0.001 62.336 62.300 0.062 0.000 0.938 58 V CB 2.007 33.864 31.823 0.056 0.000 0.986 58 V HN 0.428 nan 8.190 nan 0.000 0.467 59 T N 4.568 119.150 114.554 0.047 0.000 2.900 59 T HA 0.419 4.769 4.350 0.000 0.000 0.303 59 T C 0.835 175.571 174.700 0.061 0.000 1.142 59 T CA -0.631 61.499 62.100 0.050 0.000 1.007 59 T CB 1.805 70.697 68.868 0.039 0.000 1.156 59 T HN 0.366 nan 8.240 nan 0.000 0.490 60 L N 1.461 122.732 121.223 0.081 0.000 2.275 60 L HA -0.013 4.327 4.340 0.000 0.000 0.215 60 L C 2.104 179.014 176.870 0.066 0.000 1.119 60 L CA 0.798 55.700 54.840 0.104 0.000 0.790 60 L CB -0.375 41.764 42.059 0.133 0.000 0.919 60 L HN 0.473 nan 8.230 nan 0.000 0.443 61 L N -0.427 120.824 121.223 0.046 0.000 2.102 61 L HA -0.049 4.291 4.340 0.000 0.000 0.202 61 L C 1.922 178.807 176.870 0.026 0.000 1.076 61 L CA 1.756 56.614 54.840 0.031 0.000 0.761 61 L CB -0.464 41.609 42.059 0.023 0.000 0.921 61 L HN 0.088 nan 8.230 nan 0.000 0.444 62 D N -0.106 120.311 120.400 0.028 0.000 2.149 62 D HA -0.063 4.578 4.640 0.000 0.000 0.201 62 D C 0.163 176.473 176.300 0.017 0.000 0.972 62 D CA 1.035 55.049 54.000 0.023 0.000 0.835 62 D CB -0.216 40.601 40.800 0.029 0.000 0.966 62 D HN 0.430 nan 8.370 nan 0.000 0.476 63 N N 0.916 119.630 118.700 0.023 0.000 2.804 63 N HA 0.161 4.901 4.740 0.000 0.000 0.251 63 N C -2.168 173.357 175.510 0.025 0.000 1.250 63 N CA -1.040 52.017 53.050 0.011 0.000 0.820 63 N CB 1.987 40.477 38.487 0.006 0.000 1.156 63 N HN -0.031 nan 8.380 nan 0.000 0.512 64 P HA -0.116 nan 4.420 nan 0.000 0.230 64 P C 0.511 177.832 177.300 0.034 0.000 1.158 64 P CA 0.762 63.885 63.100 0.039 0.000 0.769 64 P CB 0.449 32.166 31.700 0.029 0.000 0.807 65 K N -0.120 120.287 120.400 0.011 0.000 2.442 65 K HA 0.025 4.345 4.320 0.000 0.000 0.198 65 K C 1.991 178.589 176.600 -0.005 0.000 1.042 65 K CA 0.589 56.877 56.287 0.002 0.000 0.958 65 K CB -0.364 32.127 32.500 -0.015 0.000 0.766 65 K HN 0.261 nan 8.250 nan 0.000 0.474 66 L N 0.357 121.577 121.223 -0.006 0.000 2.201 66 L HA -0.136 4.204 4.340 0.000 0.000 0.212 66 L C 2.046 178.841 176.870 -0.125 0.000 1.105 66 L CA 0.781 55.582 54.840 -0.066 0.000 0.775 66 L CB -0.379 41.658 42.059 -0.037 0.000 0.913 66 L HN 0.092 nan 8.230 nan 0.000 0.440 67 E N 0.461 120.691 120.200 0.049 0.000 2.253 67 E HA -0.223 4.127 4.350 0.000 0.000 0.202 67 E C 2.101 178.743 176.600 0.071 0.000 1.014 67 E CA 1.505 58.019 56.400 0.191 0.000 0.823 67 E CB -0.251 29.564 29.700 0.191 0.000 0.736 67 E HN 0.474 nan 8.360 nan 0.000 0.478 68 V N -1.628 118.278 119.914 -0.014 0.000 2.913 68 V HA -0.114 4.006 4.120 0.000 0.000 0.260 68 V C 1.791 177.845 176.094 -0.068 0.000 1.098 68 V CA 1.307 63.602 62.300 -0.009 0.000 1.121 68 V CB -0.471 31.355 31.823 0.006 0.000 0.714 68 V HN 0.224 nan 8.190 nan 0.000 0.487 69 L N -1.327 119.752 121.223 -0.240 0.000 2.554 69 L HA 0.210 4.551 4.340 0.000 0.000 0.226 69 L C 1.445 178.100 176.870 -0.358 0.000 1.137 69 L CA 0.646 55.298 54.840 -0.313 0.000 0.863 69 L CB -0.325 41.474 42.059 -0.435 0.000 0.985 69 L HN 0.319 nan 8.230 nan 0.000 0.451 70 F N 0.134 120.096 119.950 0.021 0.000 2.701 70 F HA 0.243 4.770 4.527 0.000 0.000 0.295 70 F C 0.513 176.306 175.800 -0.011 0.000 1.165 70 F CA -0.223 57.780 58.000 0.005 0.000 1.399 70 F CB -0.342 38.659 39.000 0.003 0.000 0.996 70 F HN 0.094 nan 8.300 nan 0.000 0.513 71 Q N -1.012 118.836 119.800 0.080 0.000 2.462 71 Q HA 0.643 4.983 4.340 0.000 0.000 0.285 71 Q C 0.025 176.012 176.000 -0.020 0.000 1.035 71 Q CA -0.767 55.059 55.803 0.038 0.000 0.799 71 Q CB 2.728 31.495 28.738 0.049 0.000 1.452 71 Q HN 0.212 nan 8.270 nan 0.000 0.404 72 G N 0.860 109.632 108.800 -0.046 0.000 2.660 72 G HA2 -0.140 3.821 3.960 0.000 0.000 0.247 72 G HA3 -0.140 3.821 3.960 0.000 0.000 0.247 72 G C -2.789 171.977 174.900 -0.223 0.000 1.328 72 G CA -1.292 43.751 45.100 -0.095 0.000 0.884 72 G HN 0.426 nan 8.290 nan 0.000 0.531 73 P HA 0.399 nan 4.420 nan 0.000 0.259 73 P C 0.671 177.383 177.300 -0.981 0.000 1.211 73 P CA 2.210 64.858 63.100 -0.754 0.000 0.810 73 P CB 0.307 31.368 31.700 -1.065 0.000 0.815 74 G N 2.153 110.631 108.800 -0.536 0.000 2.226 74 G HA2 -0.165 3.796 3.960 0.000 0.000 0.176 74 G HA3 -0.165 3.796 3.960 0.000 0.000 0.176 74 G C 0.649 175.458 174.900 -0.152 0.000 1.042 74 G CA 0.184 45.085 45.100 -0.331 0.000 0.732 74 G HN 0.552 nan 8.290 nan 0.000 0.494 75 S N -0.958 114.683 115.700 -0.099 0.000 2.696 75 S HA 0.282 4.752 4.470 0.000 0.000 0.172 75 S C 1.091 175.724 174.600 0.055 0.000 0.767 75 S CA 1.002 59.208 58.200 0.009 0.000 0.856 75 S CB 0.214 63.422 63.200 0.013 0.000 0.782 75 S HN 0.034 nan 8.310 nan 0.000 0.582 76 D N 1.844 122.265 120.400 0.035 0.000 2.346 76 D HA 0.148 4.788 4.640 0.000 0.000 0.248 76 D C 1.274 177.599 176.300 0.041 0.000 1.173 76 D CA 0.259 54.287 54.000 0.047 0.000 0.878 76 D CB -0.703 40.114 40.800 0.027 0.000 0.919 76 D HN 0.475 nan 8.370 nan 0.000 0.513 77 T N -1.135 113.436 114.554 0.029 0.000 3.000 77 T HA -0.224 4.126 4.350 0.000 0.000 0.265 77 T C 1.514 176.238 174.700 0.040 0.000 1.166 77 T CA 1.994 64.107 62.100 0.022 0.000 1.118 77 T CB -0.370 68.512 68.868 0.024 0.000 0.777 77 T HN 0.510 nan 8.240 nan 0.000 0.598 78 G N -0.096 108.742 108.800 0.063 0.000 2.234 78 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 78 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 78 G C 0.854 175.804 174.900 0.084 0.000 0.997 78 G CA 0.567 45.709 45.100 0.069 0.000 0.623 78 G HN 0.735 nan 8.290 nan 0.000 0.514 79 L N -0.129 121.148 121.223 0.089 0.000 2.211 79 L HA -0.165 4.176 4.340 0.000 0.000 0.216 79 L C 2.382 179.324 176.870 0.119 0.000 1.092 79 L CA 2.945 57.839 54.840 0.091 0.000 0.767 79 L CB -0.319 41.807 42.059 0.112 0.000 0.894 79 L HN 0.534 nan 8.230 nan 0.000 0.437 80 Y N 1.159 121.505 120.300 0.077 0.000 2.128 80 Y HA -0.326 4.225 4.550 0.000 0.000 0.284 80 Y C 2.230 178.168 175.900 0.063 0.000 1.154 80 Y CA 2.216 60.371 58.100 0.091 0.000 1.149 80 Y CB -0.394 38.081 38.460 0.024 0.000 0.976 80 Y HN 0.325 nan 8.280 nan 0.000 0.505 81 E N 0.719 120.761 120.200 -0.263 0.000 2.049 81 E HA -0.229 4.121 4.350 0.000 0.000 0.198 81 E C 2.314 178.745 176.600 -0.282 0.000 1.007 81 E CA 1.757 57.956 56.400 -0.335 0.000 0.809 81 E CB -0.795 28.848 29.700 -0.096 0.000 0.749 81 E HN 0.530 nan 8.360 nan 0.000 0.450 82 L N 0.147 121.274 121.223 -0.160 0.000 2.012 82 L HA -0.342 3.998 4.340 0.000 0.000 0.236 82 L C 2.462 179.218 176.870 -0.191 0.000 1.099 82 L CA 1.703 56.455 54.840 -0.147 0.000 0.821 82 L CB -0.861 41.138 42.059 -0.100 0.000 0.918 82 L HN 0.217 nan 8.230 nan 0.000 0.445 83 L N -0.877 120.263 121.223 -0.137 0.000 2.021 83 L HA -0.307 4.033 4.340 0.000 0.000 0.215 83 L C 2.801 179.638 176.870 -0.055 0.000 1.074 83 L CA 1.601 56.388 54.840 -0.088 0.000 0.760 83 L CB -0.802 41.366 42.059 0.181 0.000 0.889 83 L HN 0.422 nan 8.230 nan 0.000 0.433 84 A N -0.252 122.496 122.820 -0.120 0.000 1.898 84 A HA -0.047 4.273 4.320 0.000 0.000 0.216 84 A C 2.266 179.720 177.584 -0.217 0.000 1.181 84 A CA 1.424 53.361 52.037 -0.168 0.000 0.620 84 A CB -0.601 18.115 19.000 -0.472 0.000 0.819 84 A HN 0.399 nan 8.150 nan 0.000 0.442 85 A N -0.930 121.756 122.820 -0.224 0.000 2.261 85 A HA 0.400 4.720 4.320 0.000 0.000 0.208 85 A C 1.738 179.181 177.584 -0.234 0.000 1.223 85 A CA 0.281 52.207 52.037 -0.184 0.000 0.833 85 A CB -0.464 18.455 19.000 -0.135 0.000 0.830 85 A HN 0.478 nan 8.150 nan 0.000 0.483 86 L N -0.763 120.268 121.223 -0.320 0.000 2.121 86 L HA 0.014 4.354 4.340 0.000 0.000 0.200 86 L C -0.613 175.996 176.870 -0.435 0.000 1.077 86 L CA 0.724 55.346 54.840 -0.363 0.000 0.766 86 L CB -1.186 40.590 42.059 -0.471 0.000 0.931 86 L HN 0.144 nan 8.230 nan 0.000 0.452 87 P HA -0.211 nan 4.420 nan 0.000 0.219 87 P C 1.171 178.055 177.300 -0.694 0.000 1.144 87 P CA 1.714 64.239 63.100 -0.957 0.000 0.806 87 P CB 0.014 30.538 31.700 -1.959 0.000 0.771 88 A N -0.422 122.105 122.820 -0.490 0.000 1.855 88 A HA -0.198 4.122 4.320 0.000 0.000 0.213 88 A C 2.196 179.762 177.584 -0.029 0.000 1.195 88 A CA 1.232 53.254 52.037 -0.025 0.000 0.610 88 A CB -1.081 17.948 19.000 0.048 0.000 0.837 88 A HN 0.177 nan 8.150 nan 0.000 0.444 89 Q N -0.287 119.458 119.800 -0.091 0.000 2.119 89 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 89 Q C 1.874 177.875 176.000 0.000 0.000 0.972 89 Q CA 1.171 56.949 55.803 -0.042 0.000 0.847 89 Q CB -0.280 28.418 28.738 -0.067 0.000 0.903 89 Q HN 0.621 nan 8.270 nan 0.000 0.433 90 L N 0.381 121.560 121.223 -0.074 0.000 2.418 90 L HA -0.089 4.251 4.340 0.000 0.000 0.218 90 L C 2.475 179.296 176.870 -0.081 0.000 1.125 90 L CA 0.377 55.177 54.840 -0.066 0.000 0.835 90 L CB -0.241 41.697 42.059 -0.201 0.000 0.953 90 L HN 0.300 nan 8.230 nan 0.000 0.454 91 Q N 0.705 120.475 119.800 -0.050 0.000 2.133 91 Q HA -0.227 4.113 4.340 0.000 0.000 0.208 91 Q C -0.464 175.506 176.000 -0.051 0.000 0.991 91 Q CA 2.165 57.974 55.803 0.010 0.000 0.867 91 Q CB -0.600 28.229 28.738 0.151 0.000 0.911 91 Q HN 0.342 nan 8.270 nan 0.000 0.417 92 P HA -0.169 nan 4.420 nan 0.000 0.214 92 P C 0.572 177.701 177.300 -0.285 0.000 1.163 92 P CA 1.327 64.280 63.100 -0.245 0.000 0.883 92 P CB -0.163 31.295 31.700 -0.403 0.000 0.788 93 H N -1.431 117.588 119.070 -0.086 0.000 2.495 93 H HA 0.047 4.603 4.556 0.000 0.000 0.287 93 H C 0.402 175.637 175.328 -0.154 0.000 1.033 93 H CA 0.467 56.460 56.048 -0.091 0.000 1.307 93 H CB -0.591 29.116 29.762 -0.092 0.000 1.401 93 H HN 0.014 nan 8.280 nan 0.000 0.555 94 V N 3.237 123.051 119.914 -0.168 0.000 2.470 94 V HA -0.033 4.087 4.120 0.000 0.000 0.276 94 V C 0.434 176.516 176.094 -0.019 0.000 1.040 94 V CA 0.178 62.341 62.300 -0.229 0.000 1.008 94 V CB 1.116 32.788 31.823 -0.253 0.000 0.990 94 V HN 0.191 nan 8.190 nan 0.000 0.477 95 D N 2.615 123.059 120.400 0.074 0.000 2.643 95 D HA 0.188 4.828 4.640 0.000 0.000 0.244 95 D C 0.285 176.639 176.300 0.090 0.000 1.257 95 D CA 0.415 54.462 54.000 0.078 0.000 0.831 95 D CB 0.966 41.820 40.800 0.091 0.000 1.043 95 D HN 0.477 nan 8.370 nan 0.000 0.488 96 S N 0.442 116.202 115.700 0.099 0.000 2.733 96 S HA 0.106 4.576 4.470 0.000 0.000 0.294 96 S C 0.928 175.585 174.600 0.096 0.000 1.149 96 S CA -0.655 57.605 58.200 0.101 0.000 1.034 96 S CB 1.084 64.363 63.200 0.133 0.000 1.015 96 S HN 0.095 nan 8.310 nan 0.000 0.486 97 Q N 2.364 122.210 119.800 0.076 0.000 2.561 97 Q HA -0.076 4.265 4.340 0.000 0.000 0.217 97 Q C 1.036 177.090 176.000 0.091 0.000 0.980 97 Q CA 1.220 57.067 55.803 0.074 0.000 0.927 97 Q CB -0.009 28.760 28.738 0.052 0.000 0.980 97 Q HN 0.628 nan 8.270 nan 0.000 0.525 98 E N 1.607 121.865 120.200 0.097 0.000 2.132 98 E HA -0.080 4.270 4.350 0.000 0.000 0.193 98 E C 1.126 177.823 176.600 0.162 0.000 0.951 98 E CA 1.227 57.689 56.400 0.103 0.000 0.843 98 E CB 0.108 29.844 29.700 0.060 0.000 0.807 98 E HN 0.291 nan 8.360 nan 0.000 0.467 99 D N 0.468 120.974 120.400 0.177 0.000 2.123 99 D HA -0.122 4.518 4.640 0.000 0.000 0.200 99 D C 1.944 178.422 176.300 0.295 0.000 0.976 99 D CA 0.587 54.748 54.000 0.268 0.000 0.831 99 D CB -0.334 40.644 40.800 0.297 0.000 0.974 99 D HN 0.157 nan 8.370 nan 0.000 0.469 100 L N 1.219 122.568 121.223 0.211 0.000 1.990 100 L HA -0.209 4.131 4.340 0.000 0.000 0.213 100 L C 2.564 179.622 176.870 0.313 0.000 1.072 100 L CA 2.259 57.233 54.840 0.223 0.000 0.755 100 L CB -1.266 40.903 42.059 0.183 0.000 0.889 100 L HN 0.204 nan 8.230 nan 0.000 0.432 101 T N -3.470 111.240 114.554 0.260 0.000 2.746 101 T HA -0.272 4.078 4.350 0.000 0.000 0.267 101 T C 1.900 176.762 174.700 0.269 0.000 1.039 101 T CA 1.437 63.685 62.100 0.246 0.000 1.142 101 T CB -1.102 67.868 68.868 0.170 0.000 0.866 101 T HN 0.281 nan 8.240 nan 0.000 0.444 102 F N 2.280 122.310 119.950 0.134 0.000 2.102 102 F HA 0.097 4.624 4.527 0.001 0.000 0.298 102 F C 2.040 177.906 175.800 0.109 0.000 1.105 102 F CA 0.968 59.030 58.000 0.103 0.000 1.239 102 F CB -0.511 38.542 39.000 0.088 0.000 0.991 102 F HN 0.091 nan 8.300 nan 0.000 0.474 103 L N -1.516 119.763 121.223 0.094 0.000 2.017 103 L HA -0.246 4.094 4.340 0.000 0.000 0.208 103 L C 2.380 179.226 176.870 -0.041 0.000 1.073 103 L CA 1.712 56.552 54.840 0.000 0.000 0.745 103 L CB -1.134 40.970 42.059 0.076 0.000 0.894 103 L HN 0.262 nan 8.230 nan 0.000 0.432 104 W N 0.661 121.972 121.300 0.018 0.000 2.392 104 W HA -0.168 4.492 4.660 0.000 0.000 0.279 104 W C 2.302 178.801 176.519 -0.032 0.000 1.225 104 W CA 0.785 58.144 57.345 0.022 0.000 1.233 104 W CB -0.128 29.348 29.460 0.026 0.000 1.122 104 W HN 0.188 nan 8.180 nan 0.000 0.561 105 D N -0.717 119.731 120.400 0.080 0.000 2.077 105 D HA -0.170 4.470 4.640 0.000 0.000 0.196 105 D C 2.273 178.453 176.300 -0.200 0.000 0.986 105 D CA 1.388 55.364 54.000 -0.040 0.000 0.829 105 D CB -0.468 40.283 40.800 -0.081 0.000 0.983 105 D HN -0.055 nan 8.370 nan 0.000 0.453 106 M N -0.156 119.138 119.600 -0.510 0.000 2.059 106 M HA -0.059 4.421 4.480 0.000 0.000 0.259 106 M C 0.816 176.693 176.300 -0.705 0.000 1.072 106 M CA 1.097 55.940 55.300 -0.763 0.000 1.117 106 M CB -0.932 30.871 32.600 -1.328 0.000 1.320 106 M HN -0.124 nan 8.290 nan 0.000 0.408 112 L N 3.275 124.510 121.223 0.020 0.000 2.042 112 L HA -0.025 4.315 4.340 0.000 0.000 0.210 112 L C 2.458 179.355 176.870 0.045 0.000 1.076 112 L CA 2.370 57.203 54.840 -0.011 0.000 0.749 112 L CB -0.901 41.073 42.059 -0.141 0.000 0.893 112 L HN 0.524 nan 8.230 nan 0.000 0.432 113 H N -1.046 118.127 119.070 0.171 0.000 2.352 113 H HA -0.106 4.451 4.556 0.000 0.000 0.299 113 H C 2.321 177.778 175.328 0.215 0.000 1.097 113 H CA 1.674 57.860 56.048 0.231 0.000 1.311 113 H CB -0.329 29.595 29.762 0.270 0.000 1.377 113 H HN 0.428 nan 8.280 nan 0.000 0.504 114 S N 1.124 116.992 115.700 0.280 0.000 2.368 114 S HA -0.096 4.374 4.470 0.000 0.000 0.225 114 S C 2.297 177.095 174.600 0.330 0.000 1.030 114 S CA 0.373 58.752 58.200 0.299 0.000 0.999 114 S CB -0.283 63.060 63.200 0.238 0.000 0.844 114 S HN 0.192 nan 8.310 nan 0.000 0.459 115 L N 2.181 123.538 121.223 0.223 0.000 1.971 115 L HA -0.094 4.246 4.340 0.000 0.000 0.215 115 L C 2.317 179.358 176.870 0.285 0.000 1.072 115 L CA 1.895 56.840 54.840 0.175 0.000 0.758 115 L CB -1.339 40.764 42.059 0.074 0.000 0.889 115 L HN 0.196 nan 8.230 nan 0.000 0.433 116 V N 0.107 120.222 119.914 0.335 0.000 2.469 116 V HA -0.302 3.818 4.120 0.000 0.000 0.251 116 V C 2.597 178.883 176.094 0.320 0.000 1.064 116 V CA 1.750 64.252 62.300 0.337 0.000 1.066 116 V CB -0.611 31.351 31.823 0.232 0.000 0.667 116 V HN 0.467 nan 8.190 nan 0.000 0.461 117 K N -0.242 120.355 120.400 0.328 0.000 2.057 117 K HA -0.030 4.291 4.320 0.000 0.000 0.206 117 K C 2.072 178.821 176.600 0.248 0.000 1.050 117 K CA 1.356 57.834 56.287 0.319 0.000 0.935 117 K CB -0.239 32.524 32.500 0.438 0.000 0.715 117 K HN 0.383 nan 8.250 nan 0.000 0.439 118 I N 0.484 121.193 120.570 0.232 0.000 2.226 118 I HA -0.295 3.875 4.170 0.000 0.000 0.245 118 I C 2.546 178.739 176.117 0.128 0.000 1.100 118 I CA 1.400 62.750 61.300 0.084 0.000 1.374 118 I CB -0.351 37.680 38.000 0.052 0.000 1.057 118 I HN 0.261 nan 8.210 nan 0.000 0.413 119 H N 1.086 120.241 119.070 0.141 0.000 2.353 119 H HA -0.212 4.345 4.556 0.000 0.000 0.300 119 H C 2.045 177.466 175.328 0.156 0.000 1.090 119 H CA 1.856 58.002 56.048 0.163 0.000 1.327 119 H CB 0.108 30.021 29.762 0.252 0.000 1.383 119 H HN 0.097 nan 8.280 nan 0.000 0.508 120 E N 0.047 120.334 120.200 0.144 0.000 2.204 120 E HA -0.104 4.247 4.350 0.000 0.000 0.194 120 E C 1.952 178.586 176.600 0.057 0.000 0.989 120 E CA 0.575 57.034 56.400 0.098 0.000 0.824 120 E CB 0.003 29.785 29.700 0.137 0.000 0.756 120 E HN 0.219 nan 8.360 nan 0.000 0.477 121 K N -0.029 120.388 120.400 0.028 0.000 2.098 121 K HA 0.058 4.378 4.320 0.000 0.000 0.203 121 K C 2.000 178.607 176.600 0.012 0.000 1.051 121 K CA 0.591 56.857 56.287 -0.035 0.000 0.957 121 K CB -0.221 32.248 32.500 -0.051 0.000 0.738 121 K HN 0.195 nan 8.250 nan 0.000 0.447 122 L N -0.318 120.944 121.223 0.064 0.000 2.056 122 L HA -0.151 4.189 4.340 0.000 0.000 0.207 122 L C 2.533 179.446 176.870 0.072 0.000 1.078 122 L CA 1.389 56.310 54.840 0.136 0.000 0.749 122 L CB -0.641 41.451 42.059 0.055 0.000 0.901 122 L HN 0.258 nan 8.230 nan 0.000 0.433 123 H N -0.573 118.409 119.070 -0.147 0.000 2.422 123 H HA -0.288 4.268 4.556 0.000 0.000 0.298 123 H C 2.095 177.395 175.328 -0.047 0.000 1.098 123 H CA 2.015 57.969 56.048 -0.157 0.000 1.315 123 H CB -0.160 29.427 29.762 -0.292 0.000 1.382 123 H HN 0.389 nan 8.280 nan 0.000 0.523 124 Y N -0.340 119.869 120.300 -0.153 0.000 2.181 124 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 124 Y C 1.527 177.306 175.900 -0.202 0.000 1.146 124 Y CA 1.689 59.658 58.100 -0.219 0.000 1.164 124 Y CB -0.731 37.561 38.460 -0.281 0.000 0.982 124 Y HN 0.198 nan 8.280 nan 0.000 0.515 125 Y N 1.021 121.168 120.300 -0.255 0.000 2.133 125 Y HA -0.189 4.361 4.550 0.000 0.000 0.287 125 Y C 2.714 178.440 175.900 -0.289 0.000 1.134 125 Y CA 1.750 59.656 58.100 -0.322 0.000 1.133 125 Y CB -1.145 37.240 38.460 -0.126 0.000 0.987 125 Y HN 0.321 nan 8.280 nan 0.000 0.502 126 E N 0.826 121.002 120.200 -0.041 0.000 2.187 126 E HA -0.276 4.074 4.350 0.000 0.000 0.199 126 E C 1.680 178.190 176.600 -0.151 0.000 1.004 126 E CA 1.681 58.029 56.400 -0.088 0.000 0.813 126 E CB -0.140 29.506 29.700 -0.089 0.000 0.736 126 E HN 0.440 nan 8.360 nan 0.000 0.468 127 K N -0.287 119.953 120.400 -0.267 0.000 2.365 127 K HA -0.102 4.218 4.320 0.000 0.000 0.199 127 K C 1.643 178.139 176.600 -0.172 0.000 1.045 127 K CA 0.956 57.099 56.287 -0.241 0.000 0.962 127 K CB 0.086 32.408 32.500 -0.298 0.000 0.759 127 K HN 0.263 nan 8.250 nan 0.000 0.469 128 Q N 0.495 120.185 119.800 -0.184 0.000 2.280 128 Q HA 0.072 4.413 4.340 0.000 0.000 0.201 128 Q C 0.064 176.032 176.000 -0.052 0.000 0.890 128 Q CA -0.282 55.446 55.803 -0.125 0.000 0.947 128 Q CB 0.960 29.605 28.738 -0.154 0.000 1.081 128 Q HN 0.033 nan 8.270 nan 0.000 0.502 129 S N 1.649 117.330 115.700 -0.032 0.000 2.563 129 S HA 0.125 4.595 4.470 0.000 0.000 0.284 129 S C -2.177 172.471 174.600 0.080 0.000 1.331 129 S CA -1.126 57.099 58.200 0.041 0.000 1.047 129 S CB 0.485 63.734 63.200 0.082 0.000 0.859 129 S HN -0.021 nan 8.310 nan 0.000 0.514 130 P HA 0.328 nan 4.420 nan 0.000 0.278 130 P C -1.225 176.177 177.300 0.170 0.000 1.258 130 P CA -0.752 62.440 63.100 0.153 0.000 0.811 130 P CB 0.546 32.353 31.700 0.178 0.000 1.063 131 V N 3.328 123.277 119.914 0.058 0.000 2.498 131 V HA 0.238 4.358 4.120 0.000 0.000 0.279 131 V C -1.795 174.206 176.094 -0.155 0.000 1.048 131 V CA -1.434 60.825 62.300 -0.069 0.000 0.967 131 V CB 0.456 32.255 31.823 -0.041 0.000 0.988 131 V HN 0.614 nan 8.190 nan 0.000 0.473 132 P HA 0.176 nan 4.420 nan 0.000 0.271 132 P C 0.902 178.157 177.300 -0.075 0.000 1.216 132 P CA -0.301 62.486 63.100 -0.522 0.000 0.776 132 P CB 1.156 32.198 31.700 -1.098 0.000 0.881 133 I N 1.812 122.430 120.570 0.081 0.000 2.163 133 I HA -0.176 3.994 4.170 0.000 0.000 0.243 133 I C 1.408 177.572 176.117 0.079 0.000 1.085 133 I CA 1.886 63.234 61.300 0.079 0.000 1.347 133 I CB -1.208 36.847 38.000 0.092 0.000 1.044 133 I HN 0.420 nan 8.210 nan 0.000 0.408 134 L N -4.383 116.935 121.223 0.159 0.000 2.654 134 L HA 0.473 4.813 4.340 0.000 0.000 0.257 134 L C 0.238 177.325 176.870 0.361 0.000 1.093 134 L CA -0.583 54.365 54.840 0.179 0.000 0.903 134 L CB 0.941 43.066 42.059 0.110 0.000 1.520 134 L HN -0.221 nan 8.230 nan 0.000 0.402 135 H N -0.770 118.323 119.070 0.038 0.000 2.652 135 H HA 0.560 5.116 4.556 0.000 0.000 0.274 135 H C 0.416 175.792 175.328 0.079 0.000 1.021 135 H CA -0.052 56.015 56.048 0.031 0.000 1.187 135 H CB 0.996 30.749 29.762 -0.015 0.000 1.505 135 H HN 0.800 nan 8.280 nan 0.000 0.530 136 G N -0.107 108.812 108.800 0.198 0.000 4.566 136 G HA2 0.463 4.423 3.960 0.000 0.000 0.307 136 G HA3 0.463 4.423 3.960 0.000 0.000 0.307 136 G C 0.852 175.810 174.900 0.097 0.000 1.383 136 G CA 0.219 45.398 45.100 0.131 0.000 0.910 136 G HN 0.308 nan 8.290 nan 0.000 0.538 137 A N 1.007 123.894 122.820 0.112 0.000 1.897 137 A HA 0.371 4.692 4.320 0.000 0.000 0.215 137 A C 2.679 180.264 177.584 0.001 0.000 1.181 137 A CA 2.037 54.071 52.037 -0.005 0.000 0.620 137 A CB -0.298 18.589 19.000 -0.187 0.000 0.821 137 A HN 1.047 nan 8.150 nan 0.000 0.443 138 A N 0.175 123.015 122.820 0.033 0.000 1.883 138 A HA 0.110 4.431 4.320 0.000 0.000 0.217 138 A C 2.506 180.100 177.584 0.016 0.000 1.186 138 A CA 2.261 54.311 52.037 0.021 0.000 0.624 138 A CB -1.072 17.948 19.000 0.034 0.000 0.822 138 A HN 1.000 nan 8.150 nan 0.000 0.444 139 A N -0.274 122.562 122.820 0.026 0.000 1.845 139 A HA -0.041 4.279 4.320 0.000 0.000 0.215 139 A C 2.139 179.730 177.584 0.011 0.000 1.195 139 A CA 1.827 53.876 52.037 0.020 0.000 0.616 139 A CB -0.918 18.098 19.000 0.027 0.000 0.832 139 A HN 0.892 nan 8.150 nan 0.000 0.443 140 L N 0.116 121.346 121.223 0.012 0.000 1.991 140 L HA -0.255 4.086 4.340 0.000 0.000 0.221 140 L C 2.633 179.500 176.870 -0.005 0.000 1.079 140 L CA 2.888 57.730 54.840 0.003 0.000 0.778 140 L CB -1.088 40.970 42.059 -0.002 0.000 0.893 140 L HN 0.405 nan 8.230 nan 0.000 0.437 141 A N -1.309 121.504 122.820 -0.012 0.000 1.997 141 A HA -0.280 4.040 4.320 0.000 0.000 0.221 141 A C 2.101 179.680 177.584 -0.009 0.000 1.172 141 A CA 2.182 54.210 52.037 -0.016 0.000 0.645 141 A CB -0.904 18.083 19.000 -0.021 0.000 0.813 141 A HN 0.705 nan 8.150 nan 0.000 0.454 142 D N -0.565 119.832 120.400 -0.004 0.000 2.162 142 D HA -0.085 4.555 4.640 0.000 0.000 0.203 142 D C 1.051 177.350 176.300 -0.002 0.000 0.967 142 D CA 1.063 55.062 54.000 -0.002 0.000 0.840 142 D CB -0.185 40.615 40.800 0.001 0.000 0.972 142 D HN 0.374 nan 8.370 nan 0.000 0.482 143 D N 0.705 121.105 120.400 -0.001 0.000 2.144 143 D HA -0.111 4.529 4.640 0.000 0.000 0.200 143 D C 2.175 178.474 176.300 -0.003 0.000 0.978 143 D CA 0.277 54.276 54.000 -0.001 0.000 0.833 143 D CB -0.126 40.674 40.800 0.001 0.000 0.961 143 D HN 0.171 nan 8.370 nan 0.000 0.470 144 L N 0.991 122.211 121.223 -0.005 0.000 2.056 144 L HA 0.022 4.363 4.340 0.000 0.000 0.207 144 L C 2.023 178.890 176.870 -0.006 0.000 1.078 144 L CA 1.686 56.522 54.840 -0.006 0.000 0.749 144 L CB -0.708 41.346 42.059 -0.009 0.000 0.901 144 L HN -0.054 nan 8.230 nan 0.000 0.433 145 A N -0.990 121.826 122.820 -0.007 0.000 2.119 145 A HA -0.148 4.172 4.320 0.000 0.000 0.217 145 A C 2.138 179.719 177.584 -0.005 0.000 1.153 145 A CA 1.354 53.388 52.037 -0.007 0.000 0.692 145 A CB -0.552 18.443 19.000 -0.007 0.000 0.799 145 A HN 0.600 nan 8.150 nan 0.000 0.458 146 E N 0.704 120.902 120.200 -0.004 0.000 2.051 146 E HA -0.124 4.226 4.350 0.000 0.000 0.189 146 E C 1.751 178.349 176.600 -0.003 0.000 0.979 146 E CA 1.598 57.996 56.400 -0.003 0.000 0.803 146 E CB -0.362 29.337 29.700 -0.002 0.000 0.761 146 E HN 0.647 nan 8.360 nan 0.000 0.451 147 E N 0.515 120.713 120.200 -0.003 0.000 2.033 147 E HA -0.199 4.151 4.350 0.000 0.000 0.199 147 E C 2.286 178.884 176.600 -0.004 0.000 1.011 147 E CA 1.593 57.991 56.400 -0.003 0.000 0.815 147 E CB -0.340 29.358 29.700 -0.003 0.000 0.755 147 E HN 0.290 nan 8.360 nan 0.000 0.451 148 L N 1.071 122.292 121.223 -0.004 0.000 2.043 148 L HA -0.284 4.056 4.340 0.000 0.000 0.212 148 L C 2.807 179.674 176.870 -0.004 0.000 1.075 148 L CA 1.784 56.621 54.840 -0.005 0.000 0.752 148 L CB -0.814 41.241 42.059 -0.006 0.000 0.891 148 L HN 0.292 nan 8.230 nan 0.000 0.432 149 Q N -0.600 119.198 119.800 -0.004 0.000 2.369 149 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 149 Q C 0.749 176.747 176.000 -0.003 0.000 0.963 149 Q CA 1.243 57.044 55.803 -0.004 0.000 0.894 149 Q CB -0.411 28.325 28.738 -0.004 0.000 0.965 149 Q HN 0.380 nan 8.270 nan 0.000 0.475 150 N N 0.903 119.601 118.700 -0.003 0.000 2.389 150 N HA 0.143 4.883 4.740 0.000 0.000 0.237 150 N C -1.215 174.293 175.510 -0.003 0.000 1.148 150 N CA 0.088 53.136 53.050 -0.003 0.000 0.854 150 N CB 0.417 38.902 38.487 -0.002 0.000 1.115 150 N HN 0.213 nan 8.380 nan 0.000 0.492 151 K N -0.488 119.911 120.400 -0.003 0.000 2.533 151 K HA 0.461 4.782 4.320 0.000 0.000 0.272 151 K C -2.905 173.693 176.600 -0.003 0.000 0.985 151 K CA -1.871 54.414 56.287 -0.003 0.000 0.876 151 K CB 1.005 33.503 32.500 -0.003 0.000 1.452 151 K HN -0.207 nan 8.250 nan 0.000 0.439 152 P HA 0.035 nan 4.420 nan 0.000 0.264 152 P C -0.566 176.733 177.300 -0.003 0.000 1.193 152 P CA -0.099 63.000 63.100 -0.003 0.000 0.763 152 P CB 0.376 32.075 31.700 -0.002 0.000 0.810 153 L N 4.030 125.252 121.223 -0.003 0.000 2.565 153 L HA 0.040 4.380 4.340 0.000 0.000 0.275 153 L C 1.023 177.891 176.870 -0.003 0.000 1.137 153 L CA 0.279 55.117 54.840 -0.003 0.000 0.915 153 L CB -0.293 41.764 42.059 -0.003 0.000 1.232 153 L HN 0.504 nan 8.230 nan 0.000 0.473 154 N N 1.493 120.191 118.700 -0.004 0.000 2.476 154 N HA 0.134 4.875 4.740 0.000 0.000 0.275 154 N C 0.688 176.196 175.510 -0.004 0.000 1.190 154 N CA -0.296 52.752 53.050 -0.004 0.000 0.977 154 N CB 1.810 40.295 38.487 -0.004 0.000 1.200 154 N HN 0.397 nan 8.380 nan 0.000 0.515 155 S N 1.167 116.864 115.700 -0.004 0.000 2.522 155 S HA -0.025 4.446 4.470 0.000 0.000 0.227 155 S C 1.025 175.622 174.600 -0.005 0.000 0.986 155 S CA 0.613 58.810 58.200 -0.004 0.000 0.929 155 S CB 0.110 63.308 63.200 -0.004 0.000 0.769 155 S HN 0.570 nan 8.310 nan 0.000 0.529 156 E N 1.274 121.471 120.200 -0.005 0.000 2.190 156 E HA 0.216 4.566 4.350 0.000 0.000 0.191 156 E C 1.746 178.342 176.600 -0.007 0.000 0.978 156 E CA 0.307 56.703 56.400 -0.006 0.000 0.839 156 E CB -0.143 29.553 29.700 -0.006 0.000 0.787 156 E HN 0.417 nan 8.360 nan 0.000 0.473 157 I N 0.511 121.077 120.570 -0.006 0.000 2.394 157 I HA -0.229 3.941 4.170 0.000 0.000 0.251 157 I C 2.224 178.337 176.117 -0.006 0.000 1.136 157 I CA 0.953 62.249 61.300 -0.006 0.000 1.425 157 I CB -0.119 37.878 38.000 -0.005 0.000 1.079 157 I HN 0.060 nan 8.210 nan 0.000 0.425 158 R N 0.350 120.847 120.500 -0.006 0.000 2.073 158 R HA -0.130 4.210 4.340 0.000 0.000 0.229 158 R C 2.143 178.439 176.300 -0.007 0.000 1.120 158 R CA 1.035 57.131 56.100 -0.006 0.000 0.967 158 R CB -0.157 30.140 30.300 -0.005 0.000 0.862 158 R HN 0.370 nan 8.270 nan 0.000 0.436 159 E N 0.492 120.688 120.200 -0.007 0.000 2.216 159 E HA -0.133 4.217 4.350 0.000 0.000 0.192 159 E C 1.782 178.376 176.600 -0.010 0.000 0.988 159 E CA 0.404 56.799 56.400 -0.008 0.000 0.834 159 E CB 0.247 29.942 29.700 -0.008 0.000 0.772 159 E HN 0.059 nan 8.360 nan 0.000 0.479 160 L N 0.610 121.827 121.223 -0.010 0.000 2.049 160 L HA -0.051 4.289 4.340 0.000 0.000 0.203 160 L C 2.078 178.941 176.870 -0.012 0.000 1.074 160 L CA 1.290 56.123 54.840 -0.012 0.000 0.749 160 L CB -0.352 41.701 42.059 -0.011 0.000 0.907 160 L HN 0.136 nan 8.230 nan 0.000 0.439 161 L N -0.582 120.635 121.223 -0.010 0.000 2.187 161 L HA -0.232 4.109 4.340 0.000 0.000 0.213 161 L C 2.491 179.356 176.870 -0.010 0.000 1.100 161 L CA 1.220 56.055 54.840 -0.010 0.000 0.765 161 L CB -0.525 41.529 42.059 -0.008 0.000 0.904 161 L HN 0.322 nan 8.230 nan 0.000 0.437 162 K N -0.448 119.947 120.400 -0.010 0.000 2.103 162 K HA -0.134 4.186 4.320 0.000 0.000 0.204 162 K C 2.030 178.623 176.600 -0.012 0.000 1.052 162 K CA 0.799 57.080 56.287 -0.009 0.000 0.945 162 K CB 0.039 32.533 32.500 -0.008 0.000 0.722 162 K HN 0.069 nan 8.250 nan 0.000 0.443 163 L N 1.136 122.351 121.223 -0.014 0.000 2.027 163 L HA -0.117 4.224 4.340 0.000 0.000 0.206 163 L C 1.928 178.786 176.870 -0.020 0.000 1.074 163 L CA 1.481 56.311 54.840 -0.017 0.000 0.745 163 L CB -0.436 41.611 42.059 -0.019 0.000 0.898 163 L HN 0.143 nan 8.230 nan 0.000 0.433 164 L N -1.587 119.625 121.223 -0.019 0.000 2.349 164 L HA -0.162 4.179 4.340 0.000 0.000 0.220 164 L C 1.687 178.547 176.870 -0.018 0.000 1.130 164 L CA 0.776 55.603 54.840 -0.020 0.000 0.791 164 L CB -0.530 41.519 42.059 -0.018 0.000 0.918 164 L HN 0.180 nan 8.230 nan 0.000 0.444 165 S N -1.516 114.175 115.700 -0.015 0.000 2.557 165 S HA 0.122 4.592 4.470 0.000 0.000 0.223 165 S C 0.590 175.182 174.600 -0.013 0.000 0.969 165 S CA -0.192 58.001 58.200 -0.012 0.000 0.927 165 S CB 0.144 63.338 63.200 -0.009 0.000 0.806 165 S HN 0.244 nan 8.310 nan 0.000 0.489 166 K N 2.694 123.084 120.400 -0.016 0.000 2.237 166 K HA 0.137 4.457 4.320 0.000 0.000 0.270 166 K C -1.614 174.974 176.600 -0.019 0.000 1.015 166 K CA -1.891 54.386 56.287 -0.016 0.000 0.949 166 K CB 0.603 33.091 32.500 -0.020 0.000 0.976 166 K HN -0.046 nan 8.250 nan 0.000 0.472 167 P HA -0.219 nan 4.420 nan 0.000 0.216 167 P C 0.556 177.838 177.300 -0.030 0.000 1.150 167 P CA 1.545 64.636 63.100 -0.015 0.000 0.837 167 P CB 0.044 31.741 31.700 -0.005 0.000 0.786 168 N N 0.605 119.282 118.700 -0.039 0.000 2.142 168 N HA -0.090 4.650 4.740 0.000 0.000 0.186 168 N C 1.683 177.144 175.510 -0.081 0.000 1.023 168 N CA 1.357 54.366 53.050 -0.068 0.000 0.852 168 N CB -1.602 36.846 38.487 -0.066 0.000 0.998 168 N HN 0.058 nan 8.380 nan 0.000 0.424 169 V N 1.419 121.298 119.914 -0.059 0.000 2.307 169 V HA -0.125 3.995 4.120 0.000 0.000 0.245 169 V C 2.585 178.649 176.094 -0.050 0.000 1.045 169 V CA 1.547 63.813 62.300 -0.057 0.000 1.024 169 V CB -0.631 31.166 31.823 -0.043 0.000 0.651 169 V HN 0.267 nan 8.190 nan 0.000 0.449 170 K N 0.319 120.697 120.400 -0.037 0.000 2.113 170 K HA -0.216 4.104 4.320 0.000 0.000 0.208 170 K C 2.253 178.836 176.600 -0.028 0.000 1.047 170 K CA 1.627 57.898 56.287 -0.026 0.000 0.928 170 K CB -0.395 32.094 32.500 -0.018 0.000 0.716 170 K HN 0.509 nan 8.250 nan 0.000 0.446 171 A N 1.206 123.999 122.820 -0.045 0.000 1.897 171 A HA -0.124 4.196 4.320 0.000 0.000 0.215 171 A C 2.059 179.601 177.584 -0.069 0.000 1.181 171 A CA 0.849 52.853 52.037 -0.056 0.000 0.620 171 A CB -0.444 18.507 19.000 -0.083 0.000 0.821 171 A HN 0.209 nan 8.150 nan 0.000 0.443 172 L N 0.061 121.228 121.223 -0.094 0.000 2.012 172 L HA -0.163 4.177 4.340 0.000 0.000 0.210 172 L C 2.324 179.191 176.870 -0.006 0.000 1.073 172 L CA 1.769 56.557 54.840 -0.086 0.000 0.748 172 L CB -0.508 41.493 42.059 -0.097 0.000 0.891 172 L HN 0.422 nan 8.230 nan 0.000 0.431 173 L N -1.592 119.625 121.223 -0.009 0.000 2.027 173 L HA -0.201 4.140 4.340 0.000 0.000 0.206 173 L C 2.697 179.616 176.870 0.082 0.000 1.074 173 L CA 1.552 56.405 54.840 0.022 0.000 0.745 173 L CB -0.923 41.127 42.059 -0.016 0.000 0.898 173 L HN 0.388 nan 8.230 nan 0.000 0.433 174 S N -0.135 115.589 115.700 0.040 0.000 2.353 174 S HA -0.165 4.306 4.470 0.000 0.000 0.222 174 S C 1.979 176.611 174.600 0.054 0.000 1.035 174 S CA 1.571 59.796 58.200 0.043 0.000 1.025 174 S CB -0.217 62.994 63.200 0.018 0.000 0.902 174 S HN 0.175 nan 8.310 nan 0.000 0.440 175 V N 1.690 121.624 119.914 0.034 0.000 2.407 175 V HA -0.159 3.961 4.120 0.000 0.000 0.248 175 V C 2.317 178.452 176.094 0.068 0.000 1.055 175 V CA 2.415 64.733 62.300 0.030 0.000 1.049 175 V CB -1.178 30.632 31.823 -0.021 0.000 0.662 175 V HN 0.753 nan 8.190 nan 0.000 0.455 176 H N 0.911 119.991 119.070 0.017 0.000 2.289 176 H HA -0.221 4.335 4.556 0.000 0.000 0.294 176 H C 2.069 177.472 175.328 0.125 0.000 1.095 176 H CA 2.483 58.588 56.048 0.095 0.000 1.256 176 H CB -0.162 29.656 29.762 0.093 0.000 1.359 176 H HN 0.431 nan 8.280 nan 0.000 0.487 177 D N -0.681 119.804 120.400 0.141 0.000 2.097 177 D HA -0.128 4.512 4.640 0.000 0.000 0.197 177 D C 2.217 178.486 176.300 -0.051 0.000 0.984 177 D CA 1.668 55.686 54.000 0.029 0.000 0.826 177 D CB -0.839 40.022 40.800 0.102 0.000 0.973 177 D HN 0.412 nan 8.370 nan 0.000 0.460 178 T N 0.822 115.379 114.554 0.005 0.000 2.635 178 T HA -0.123 4.227 4.350 0.000 0.000 0.267 178 T C 2.174 176.877 174.700 0.005 0.000 1.040 178 T CA 1.232 63.339 62.100 0.013 0.000 1.156 178 T CB -0.248 68.645 68.868 0.042 0.000 0.863 178 T HN -0.028 nan 8.240 nan 0.000 0.430 179 V N 1.300 121.223 119.914 0.015 0.000 2.548 179 V HA -0.041 4.079 4.120 0.000 0.000 0.249 179 V C 2.777 178.864 176.094 -0.011 0.000 1.055 179 V CA 1.366 63.696 62.300 0.050 0.000 1.065 179 V CB -1.158 30.721 31.823 0.094 0.000 0.681 179 V HN 0.502 nan 8.190 nan 0.000 0.462 180 A N -0.167 122.546 122.820 -0.179 0.000 1.877 180 A HA -0.263 4.057 4.320 0.000 0.000 0.216 180 A C 2.133 179.292 177.584 -0.709 0.000 1.186 180 A CA 1.771 53.443 52.037 -0.608 0.000 0.620 180 A CB -0.462 18.025 19.000 -0.854 0.000 0.822 180 A HN 0.608 nan 8.150 nan 0.000 0.443 181 Q N -0.838 118.686 119.800 -0.460 0.000 2.482 181 Q HA 0.015 4.356 4.340 0.000 0.000 0.209 181 Q C -0.409 175.564 176.000 -0.044 0.000 0.961 181 Q CA 0.256 55.936 55.803 -0.204 0.000 0.945 181 Q CB 0.160 28.861 28.738 -0.063 0.000 1.012 181 Q HN 0.411 nan 8.270 nan 0.000 0.515 182 K N 0.899 121.277 120.400 -0.036 0.000 3.096 182 K HA -0.194 4.126 4.320 0.000 0.000 0.266 182 K C -0.728 175.913 176.600 0.069 0.000 1.043 182 K CA 0.626 56.934 56.287 0.036 0.000 0.758 182 K CB -2.058 30.471 32.500 0.047 0.000 1.260 182 K HN 0.284 nan 8.250 nan 0.000 0.481 183 N N 0.878 119.619 118.700 0.068 0.000 2.841 183 N HA 0.075 4.815 4.740 0.000 0.000 0.257 183 N C -0.824 174.748 175.510 0.103 0.000 1.396 183 N CA -0.640 52.457 53.050 0.079 0.000 0.823 183 N CB 0.378 38.891 38.487 0.043 0.000 1.162 183 N HN 0.219 nan 8.380 nan 0.000 0.503 184 Y N 1.735 122.054 120.300 0.032 0.000 2.683 184 Y HA 0.307 4.857 4.550 0.001 0.000 0.340 184 Y C -0.390 175.526 175.900 0.028 0.000 1.245 184 Y CA 0.443 58.561 58.100 0.029 0.000 1.485 184 Y CB 0.655 39.138 38.460 0.039 0.000 1.328 184 Y HN 0.472 nan 8.280 nan 0.000 0.603 185 D N 4.895 124.709 120.400 -0.977 0.000 2.688 185 D HA 0.053 4.693 4.640 0.000 0.000 0.210 185 D C 0.105 175.928 176.300 -0.796 0.000 1.333 185 D CA -0.552 53.005 54.000 -0.739 0.000 0.920 185 D CB 0.853 41.486 40.800 -0.277 0.000 1.554 185 D HN 0.571 nan 8.370 nan 0.000 0.579 186 L N 3.870 124.664 121.223 -0.716 0.000 2.123 186 L HA -0.161 4.179 4.340 0.000 0.000 0.217 186 L C 1.855 178.614 176.870 -0.184 0.000 1.081 186 L CA 2.420 57.054 54.840 -0.342 0.000 0.772 186 L CB -0.303 41.688 42.059 -0.113 0.000 0.890 186 L HN 0.719 nan 8.230 nan 0.000 0.437 187 E N -1.073 119.084 120.200 -0.072 0.000 2.085 187 E HA -0.211 4.139 4.350 0.000 0.000 0.194 187 E C 1.960 178.595 176.600 0.059 0.000 0.994 187 E CA 1.699 58.148 56.400 0.082 0.000 0.801 187 E CB -0.065 29.648 29.700 0.022 0.000 0.743 187 E HN 0.453 nan 8.360 nan 0.000 0.453 188 V N 1.277 121.164 119.914 -0.044 0.000 3.141 188 V HA -0.182 3.938 4.120 0.000 0.000 0.265 188 V C 2.157 178.259 176.094 0.013 0.000 1.126 188 V CA 0.935 63.232 62.300 -0.005 0.000 1.141 188 V CB -0.246 31.572 31.823 -0.009 0.000 0.743 188 V HN 0.316 nan 8.190 nan 0.000 0.492 189 L N -0.447 120.739 121.223 -0.061 0.000 2.044 189 L HA -0.038 4.302 4.340 0.000 0.000 0.205 189 L C 2.102 178.893 176.870 -0.131 0.000 1.075 189 L CA 2.053 56.832 54.840 -0.102 0.000 0.747 189 L CB -0.506 41.395 42.059 -0.265 0.000 0.903 189 L HN 0.255 nan 8.230 nan 0.000 0.435 190 F N -0.210 119.756 119.950 0.027 0.000 2.451 190 F HA -0.118 4.409 4.527 0.001 0.000 0.299 190 F C 2.466 178.294 175.800 0.048 0.000 1.101 190 F CA 0.918 58.938 58.000 0.034 0.000 1.436 190 F CB -0.764 38.203 39.000 -0.054 0.000 1.074 190 F HN 0.232 nan 8.300 nan 0.000 0.553 191 Q N -0.073 119.827 119.800 0.166 0.000 2.436 191 Q HA -0.051 4.290 4.340 0.000 0.000 0.209 191 Q C 2.559 178.598 176.000 0.064 0.000 0.965 191 Q CA 0.666 56.525 55.803 0.094 0.000 0.910 191 Q CB -0.448 28.318 28.738 0.047 0.000 0.980 191 Q HN 0.531 nan 8.270 nan 0.000 0.491 192 G N 2.609 111.463 108.800 0.091 0.000 2.545 192 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 192 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 192 G C -0.852 174.144 174.900 0.159 0.000 1.218 192 G CA 0.648 45.812 45.100 0.106 0.000 0.787 192 G HN 0.344 nan 8.290 nan 0.000 0.571 193 P HA -0.005 nan 4.420 nan 0.000 0.229 193 P C 1.459 178.850 177.300 0.152 0.000 1.150 193 P CA 1.517 64.748 63.100 0.217 0.000 0.765 193 P CB -0.055 31.787 31.700 0.238 0.000 0.783 194 A N -0.503 122.370 122.820 0.089 0.000 2.072 194 A HA 0.007 4.328 4.320 0.000 0.000 0.216 194 A C 2.087 179.663 177.584 -0.013 0.000 1.156 194 A CA 0.580 52.641 52.037 0.040 0.000 0.701 194 A CB -1.211 17.804 19.000 0.024 0.000 0.816 194 A HN 0.121 nan 8.150 nan 0.000 0.458 195 L N -0.748 120.427 121.223 -0.079 0.000 2.201 195 L HA 0.135 4.475 4.340 0.000 0.000 0.212 195 L C 1.809 178.633 176.870 -0.077 0.000 1.105 195 L CA 1.059 55.776 54.840 -0.206 0.000 0.775 195 L CB -0.934 40.725 42.059 -0.667 0.000 0.913 195 L HN 0.604 nan 8.230 nan 0.000 0.440 196 G N -0.448 108.381 108.800 0.048 0.000 2.575 196 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 196 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 196 G C -0.005 174.775 174.900 -0.201 0.000 1.264 196 G CA -0.212 44.900 45.100 0.020 0.000 0.935 196 G HN 0.164 nan 8.290 nan 0.000 0.568 197 E N 1.659 121.724 120.200 -0.225 0.000 2.493 197 E HA 0.117 4.467 4.350 0.000 0.000 0.255 197 E C -0.965 175.470 176.600 -0.274 0.000 0.999 197 E CA -0.679 55.503 56.400 -0.363 0.000 0.934 197 E CB 0.797 30.436 29.700 -0.101 0.000 0.940 197 E HN 0.122 nan 8.360 nan 0.000 0.473 198 P HA -0.148 nan 4.420 nan 0.000 0.218 198 P C 1.253 178.510 177.300 -0.071 0.000 1.148 198 P CA 0.623 63.646 63.100 -0.128 0.000 0.822 198 P CB 0.315 31.898 31.700 -0.194 0.000 0.784 199 V N -0.381 119.486 119.914 -0.079 0.000 2.488 199 V HA -0.161 3.960 4.120 0.000 0.000 0.246 199 V C 2.610 178.680 176.094 -0.040 0.000 1.046 199 V CA 1.577 63.849 62.300 -0.048 0.000 1.053 199 V CB -0.868 30.933 31.823 -0.037 0.000 0.679 199 V HN -0.009 nan 8.190 nan 0.000 0.458 200 R N 0.490 120.963 120.500 -0.044 0.000 2.081 200 R HA -0.140 4.200 4.340 0.000 0.000 0.235 200 R C 2.026 178.303 176.300 -0.037 0.000 1.131 200 R CA 1.702 57.781 56.100 -0.035 0.000 0.960 200 R CB -0.927 29.353 30.300 -0.032 0.000 0.856 200 R HN 0.412 nan 8.270 nan 0.000 0.436 201 L N 1.137 122.333 121.223 -0.046 0.000 1.989 201 L HA -0.134 4.206 4.340 0.000 0.000 0.211 201 L C 2.161 179.006 176.870 -0.042 0.000 1.071 201 L CA 2.393 57.203 54.840 -0.050 0.000 0.749 201 L CB -0.853 41.169 42.059 -0.062 0.000 0.890 201 L HN 0.459 nan 8.230 nan 0.000 0.431 202 E N -0.834 119.346 120.200 -0.034 0.000 2.204 202 E HA -0.256 4.094 4.350 0.000 0.000 0.195 202 E C 2.245 178.829 176.600 -0.027 0.000 0.990 202 E CA 1.030 57.412 56.400 -0.029 0.000 0.821 202 E CB 0.012 29.697 29.700 -0.025 0.000 0.750 202 E HN 0.514 nan 8.360 nan 0.000 0.477 203 R N -0.020 120.464 120.500 -0.027 0.000 2.100 203 R HA -0.044 4.296 4.340 0.000 0.000 0.220 203 R C 1.812 178.099 176.300 -0.023 0.000 1.091 203 R CA 1.189 57.276 56.100 -0.022 0.000 0.986 203 R CB 0.085 30.372 30.300 -0.020 0.000 0.888 203 R HN 0.130 nan 8.270 nan 0.000 0.444 204 D N 0.569 120.953 120.400 -0.027 0.000 2.144 204 D HA -0.109 4.531 4.640 0.000 0.000 0.200 204 D C 1.637 177.921 176.300 -0.028 0.000 0.978 204 D CA 0.941 54.925 54.000 -0.026 0.000 0.833 204 D CB 0.028 40.810 40.800 -0.030 0.000 0.961 204 D HN 0.028 nan 8.370 nan 0.000 0.470 205 I N 0.393 120.944 120.570 -0.032 0.000 2.252 205 I HA -0.219 3.952 4.170 0.000 0.000 0.245 205 I C 2.311 178.412 176.117 -0.026 0.000 1.102 205 I CA 0.675 61.955 61.300 -0.033 0.000 1.385 205 I CB -0.294 37.684 38.000 -0.038 0.000 1.064 205 I HN 0.070 nan 8.210 nan 0.000 0.414 206 C N -0.208 119.079 119.300 -0.022 0.000 2.425 206 C HA -0.135 4.325 4.460 0.000 0.000 0.277 206 C C 2.887 177.867 174.990 -0.016 0.000 1.280 206 C CA 0.789 59.797 59.018 -0.018 0.000 1.744 206 C CB -1.022 26.708 27.740 -0.016 0.000 1.989 206 C HN 0.456 nan 8.230 nan 0.000 0.491 207 R N 1.849 122.339 120.500 -0.017 0.000 2.115 207 R HA -0.002 4.338 4.340 0.000 0.000 0.230 207 R C 2.043 178.334 176.300 -0.016 0.000 1.111 207 R CA 1.935 58.026 56.100 -0.015 0.000 0.976 207 R CB -0.772 29.519 30.300 -0.015 0.000 0.870 207 R HN 0.438 nan 8.270 nan 0.000 0.445 208 A N 0.477 123.285 122.820 -0.019 0.000 1.898 208 A HA -0.062 4.258 4.320 0.000 0.000 0.216 208 A C 2.267 179.840 177.584 -0.018 0.000 1.181 208 A CA 1.536 53.561 52.037 -0.020 0.000 0.620 208 A CB -0.526 18.459 19.000 -0.025 0.000 0.819 208 A HN 0.358 nan 8.150 nan 0.000 0.442 209 I N -0.550 120.010 120.570 -0.018 0.000 2.286 209 I HA -0.254 3.916 4.170 0.000 0.000 0.248 209 I C 2.489 178.599 176.117 -0.012 0.000 1.115 209 I CA 1.502 62.792 61.300 -0.015 0.000 1.392 209 I CB -0.492 37.500 38.000 -0.014 0.000 1.065 209 I HN 0.443 nan 8.210 nan 0.000 0.418 210 E N 1.044 121.237 120.200 -0.011 0.000 2.023 210 E HA -0.217 4.133 4.350 0.000 0.000 0.196 210 E C 2.291 178.886 176.600 -0.009 0.000 1.003 210 E CA 1.321 57.715 56.400 -0.009 0.000 0.809 210 E CB -0.201 29.494 29.700 -0.009 0.000 0.755 210 E HN 0.426 nan 8.360 nan 0.000 0.449 211 L N 0.564 121.781 121.223 -0.010 0.000 2.187 211 L HA -0.197 4.143 4.340 0.000 0.000 0.213 211 L C 2.396 179.260 176.870 -0.009 0.000 1.100 211 L CA 0.255 55.090 54.840 -0.009 0.000 0.765 211 L CB -0.295 41.758 42.059 -0.010 0.000 0.904 211 L HN 0.156 nan 8.230 nan 0.000 0.437 212 L N -0.157 121.060 121.223 -0.011 0.000 2.044 212 L HA -0.144 4.196 4.340 0.000 0.000 0.205 212 L C 2.497 179.362 176.870 -0.008 0.000 1.075 212 L CA 1.718 56.552 54.840 -0.011 0.000 0.747 212 L CB -0.509 41.542 42.059 -0.013 0.000 0.903 212 L HN 0.222 nan 8.230 nan 0.000 0.435 213 E N -0.932 119.263 120.200 -0.008 0.000 2.072 213 E HA -0.247 4.103 4.350 0.000 0.000 0.191 213 E C 2.107 178.704 176.600 -0.005 0.000 0.985 213 E CA 0.987 57.384 56.400 -0.006 0.000 0.801 213 E CB -0.099 29.598 29.700 -0.005 0.000 0.750 213 E HN 0.354 nan 8.360 nan 0.000 0.452 214 K N 1.148 121.544 120.400 -0.006 0.000 2.009 214 K HA -0.146 4.174 4.320 0.000 0.000 0.210 214 K C 2.145 178.742 176.600 -0.005 0.000 1.049 214 K CA 1.053 57.336 56.287 -0.005 0.000 0.929 214 K CB -0.098 32.398 32.500 -0.006 0.000 0.714 214 K HN 0.084 nan 8.250 nan 0.000 0.440 215 L N 0.676 121.896 121.223 -0.006 0.000 2.191 215 L HA -0.224 4.117 4.340 0.000 0.000 0.212 215 L C 2.518 179.385 176.870 -0.005 0.000 1.103 215 L CA 1.251 56.088 54.840 -0.005 0.000 0.769 215 L CB -0.283 41.772 42.059 -0.006 0.000 0.908 215 L HN 0.354 nan 8.230 nan 0.000 0.438 216 Q N -0.624 119.173 119.800 -0.005 0.000 2.062 216 Q HA -0.119 4.222 4.340 0.000 0.000 0.196 216 Q C 2.345 178.343 176.000 -0.004 0.000 0.967 216 Q CA 0.930 56.730 55.803 -0.004 0.000 0.832 216 Q CB 0.004 28.739 28.738 -0.004 0.000 0.899 216 Q HN 0.374 nan 8.270 nan 0.000 0.442 217 R N 0.609 121.107 120.500 -0.004 0.000 2.127 217 R HA -0.078 4.263 4.340 0.000 0.000 0.238 217 R C 1.320 177.618 176.300 -0.003 0.000 1.134 217 R CA 1.421 57.519 56.100 -0.003 0.000 0.975 217 R CB -0.085 30.213 30.300 -0.003 0.000 0.865 217 R HN 0.170 nan 8.270 nan 0.000 0.447 218 S N -0.042 115.656 115.700 -0.003 0.000 2.577 218 S HA 0.189 4.659 4.470 0.000 0.000 0.239 218 S C 0.561 175.160 174.600 -0.003 0.000 1.236 218 S CA -0.302 57.896 58.200 -0.003 0.000 1.233 218 S CB 0.670 63.868 63.200 -0.003 0.000 0.908 218 S HN 0.325 nan 8.310 nan 0.000 0.493 219 G N 1.502 110.300 108.800 -0.003 0.000 2.863 219 G HA2 -0.124 3.836 3.960 0.000 0.000 0.334 219 G HA3 -0.124 3.836 3.960 0.000 0.000 0.334 219 G C 0.368 175.266 174.900 -0.003 0.000 0.227 219 G CA 0.240 45.338 45.100 -0.003 0.000 1.215 219 G HN 0.750 nan 8.290 nan 0.000 0.333 220 E N 0.804 121.002 120.200 -0.003 0.000 2.703 220 E HA 0.062 4.412 4.350 0.000 0.000 0.214 220 E C 1.451 178.049 176.600 -0.003 0.000 0.944 220 E CA -0.140 56.258 56.400 -0.003 0.000 1.299 220 E CB 0.599 30.297 29.700 -0.003 0.000 1.189 220 E HN 0.414 nan 8.360 nan 0.000 0.597 221 V N 0.944 120.856 119.914 -0.003 0.000 2.602 221 V HA 0.112 4.232 4.120 0.000 0.000 0.235 221 V C -1.623 174.469 176.094 -0.003 0.000 1.087 221 V CA 0.577 62.875 62.300 -0.004 0.000 1.117 221 V CB -0.283 31.537 31.823 -0.004 0.000 0.820 221 V HN 0.096 nan 8.190 nan 0.000 0.490 222 P HA 0.399 nan 4.420 nan 0.000 0.384 222 P C -2.742 174.556 177.300 -0.003 0.000 1.578 222 P CA -1.271 61.827 63.100 -0.003 0.000 1.597 222 P CB 0.536 32.234 31.700 -0.003 0.000 1.913 223 P HA -0.097 nan 4.420 nan 0.000 0.275 223 P C 0.908 178.206 177.300 -0.004 0.000 1.227 223 P CA 0.723 63.821 63.100 -0.004 0.000 0.808 223 P CB 0.474 32.172 31.700 -0.004 0.000 0.858 224 Q N -0.240 119.558 119.800 -0.003 0.000 2.392 224 Q HA 0.048 4.389 4.340 0.000 0.000 0.203 224 Q C 1.543 177.541 176.000 -0.004 0.000 0.917 224 Q CA 0.787 56.588 55.803 -0.003 0.000 0.939 224 Q CB -0.040 28.696 28.738 -0.003 0.000 1.063 224 Q HN 0.377 nan 8.270 nan 0.000 0.516 225 K N -0.038 120.359 120.400 -0.004 0.000 2.057 225 K HA -0.109 4.211 4.320 0.000 0.000 0.206 225 K C 1.465 178.060 176.600 -0.008 0.000 1.050 225 K CA 1.010 57.293 56.287 -0.006 0.000 0.935 225 K CB -0.067 32.430 32.500 -0.005 0.000 0.715 225 K HN 0.117 nan 8.250 nan 0.000 0.439 226 L N 1.422 122.640 121.223 -0.008 0.000 2.017 226 L HA -0.218 4.123 4.340 0.000 0.000 0.208 226 L C 2.667 179.531 176.870 -0.009 0.000 1.073 226 L CA 1.637 56.471 54.840 -0.009 0.000 0.745 226 L CB -0.817 41.237 42.059 -0.008 0.000 0.894 226 L HN 0.162 nan 8.230 nan 0.000 0.432 227 Q N -0.000 119.796 119.800 -0.007 0.000 2.030 227 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 227 Q C 2.243 178.240 176.000 -0.005 0.000 0.986 227 Q CA 2.357 58.157 55.803 -0.005 0.000 0.843 227 Q CB -0.527 28.209 28.738 -0.003 0.000 0.904 227 Q HN 0.419 nan 8.270 nan 0.000 0.420 228 A N 0.186 123.003 122.820 -0.005 0.000 1.883 228 A HA -0.170 4.150 4.320 0.000 0.000 0.217 228 A C 2.072 179.649 177.584 -0.012 0.000 1.186 228 A CA 1.699 53.733 52.037 -0.005 0.000 0.624 228 A CB -0.999 18.000 19.000 -0.003 0.000 0.822 228 A HN 0.500 nan 8.150 nan 0.000 0.444 229 L N -0.284 120.928 121.223 -0.019 0.000 2.093 229 L HA -0.151 4.189 4.340 0.000 0.000 0.208 229 L C 2.463 179.314 176.870 -0.031 0.000 1.085 229 L CA 2.447 57.267 54.840 -0.033 0.000 0.755 229 L CB -0.705 41.335 42.059 -0.031 0.000 0.904 229 L HN 0.604 nan 8.230 nan 0.000 0.435 230 Q N -0.600 119.188 119.800 -0.020 0.000 2.124 230 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 230 Q C 2.240 178.234 176.000 -0.010 0.000 0.977 230 Q CA 1.418 57.212 55.803 -0.015 0.000 0.850 230 Q CB 0.029 28.761 28.738 -0.010 0.000 0.901 230 Q HN 0.530 nan 8.270 nan 0.000 0.429 231 R N -0.411 120.086 120.500 -0.005 0.000 2.115 231 R HA -0.056 4.284 4.340 0.000 0.000 0.226 231 R C 2.348 178.655 176.300 0.012 0.000 1.100 231 R CA 1.012 57.116 56.100 0.006 0.000 0.980 231 R CB -0.234 30.072 30.300 0.010 0.000 0.875 231 R HN 0.163 nan 8.270 nan 0.000 0.445 232 V N 1.286 121.194 119.914 -0.009 0.000 2.453 232 V HA -0.129 3.991 4.120 0.000 0.000 0.247 232 V C 1.905 177.978 176.094 -0.035 0.000 1.048 232 V CA 1.469 63.753 62.300 -0.028 0.000 1.049 232 V CB -0.109 31.640 31.823 -0.124 0.000 0.672 232 V HN 0.266 nan 8.190 nan 0.000 0.457 233 L N -0.510 120.686 121.223 -0.044 0.000 2.217 233 L HA -0.121 4.220 4.340 0.000 0.000 0.211 233 L C 2.539 179.404 176.870 -0.008 0.000 1.107 233 L CA 1.450 56.268 54.840 -0.037 0.000 0.783 233 L CB -0.383 41.652 42.059 -0.040 0.000 0.919 233 L HN 0.408 nan 8.230 nan 0.000 0.442 234 Q N -0.977 118.825 119.800 0.004 0.000 2.408 234 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 234 Q C 0.963 176.984 176.000 0.034 0.000 0.919 234 Q CA -0.156 55.655 55.803 0.013 0.000 0.932 234 Q CB 0.446 29.190 28.738 0.010 0.000 1.058 234 Q HN 0.239 nan 8.270 nan 0.000 0.517 235 S N 1.805 117.540 115.700 0.058 0.000 2.642 235 S HA -0.140 4.331 4.470 0.000 0.000 0.308 235 S C 1.144 175.811 174.600 0.112 0.000 1.255 235 S CA 0.107 58.374 58.200 0.111 0.000 1.057 235 S CB 0.485 63.800 63.200 0.192 0.000 0.785 235 S HN 0.490 nan 8.310 nan 0.000 0.500 236 E N 4.493 124.759 120.200 0.110 0.000 2.478 236 E HA -0.116 4.235 4.350 0.000 0.000 0.198 236 E C 1.319 177.981 176.600 0.104 0.000 1.046 236 E CA 0.726 57.175 56.400 0.082 0.000 0.870 236 E CB -0.200 29.538 29.700 0.063 0.000 0.818 236 E HN 0.820 nan 8.360 nan 0.000 0.527 237 F N 0.638 120.610 119.950 0.036 0.000 2.219 237 F HA 0.006 4.533 4.527 0.000 0.000 0.294 237 F C 2.217 178.051 175.800 0.058 0.000 1.086 237 F CA 0.877 58.897 58.000 0.033 0.000 1.330 237 F CB -0.498 38.525 39.000 0.039 0.000 1.047 237 F HN 0.211 nan 8.300 nan 0.000 0.495 238 C N 1.433 120.789 119.300 0.093 0.000 2.425 238 C HA -0.143 4.318 4.460 0.000 0.000 0.277 238 C C 2.571 177.506 174.990 -0.091 0.000 1.280 238 C CA 1.899 60.931 59.018 0.023 0.000 1.744 238 C CB -1.932 25.892 27.740 0.139 0.000 1.989 238 C HN 0.638 nan 8.230 nan 0.000 0.491 239 N N 0.277 118.946 118.700 -0.052 0.000 2.188 239 N HA -0.085 4.655 4.740 0.000 0.000 0.184 239 N C 1.984 177.440 175.510 -0.089 0.000 1.018 239 N CA 1.237 54.257 53.050 -0.050 0.000 0.858 239 N CB -0.184 38.292 38.487 -0.018 0.000 0.989 239 N HN 0.614 nan 8.380 nan 0.000 0.426 240 A N 0.733 123.465 122.820 -0.146 0.000 1.902 240 A HA -0.092 4.229 4.320 0.000 0.000 0.217 240 A C 2.350 179.803 177.584 -0.217 0.000 1.181 240 A CA 1.066 52.996 52.037 -0.178 0.000 0.623 240 A CB -0.724 18.151 19.000 -0.209 0.000 0.818 240 A HN 0.101 nan 8.150 nan 0.000 0.443 241 V N 0.085 119.798 119.914 -0.335 0.000 2.392 241 V HA -0.286 3.834 4.120 0.000 0.000 0.249 241 V C 2.621 178.660 176.094 -0.092 0.000 1.059 241 V CA 2.318 64.458 62.300 -0.267 0.000 1.051 241 V CB -0.810 30.827 31.823 -0.310 0.000 0.658 241 V HN 0.540 nan 8.190 nan 0.000 0.455 242 R N -0.483 119.980 120.500 -0.062 0.000 2.153 242 R HA -0.071 4.269 4.340 0.000 0.000 0.218 242 R C 2.263 178.609 176.300 0.077 0.000 1.072 242 R CA 1.026 57.143 56.100 0.029 0.000 0.990 242 R CB -0.171 30.128 30.300 -0.003 0.000 0.889 242 R HN 0.629 nan 8.270 nan 0.000 0.452 243 E N 0.438 120.658 120.200 0.033 0.000 2.028 243 E HA -0.135 4.215 4.350 0.000 0.000 0.191 243 E C 2.003 178.732 176.600 0.215 0.000 0.988 243 E CA 1.333 57.785 56.400 0.087 0.000 0.799 243 E CB -0.016 29.718 29.700 0.058 0.000 0.755 243 E HN 0.067 nan 8.360 nan 0.000 0.447 244 V N 1.078 121.046 119.914 0.089 0.000 2.568 244 V HA -0.261 3.860 4.120 0.000 0.000 0.253 244 V C 2.047 178.229 176.094 0.146 0.000 1.072 244 V CA 1.679 64.014 62.300 0.059 0.000 1.084 244 V CB -0.640 31.152 31.823 -0.052 0.000 0.676 244 V HN 0.304 nan 8.190 nan 0.000 0.469 245 Y N 1.273 121.583 120.300 0.016 0.000 2.243 245 Y HA -0.140 4.411 4.550 0.000 0.000 0.293 245 Y C 2.605 178.522 175.900 0.028 0.000 1.124 245 Y CA 1.804 59.905 58.100 0.002 0.000 1.159 245 Y CB -0.258 38.176 38.460 -0.044 0.000 1.008 245 Y HN 0.434 nan 8.280 nan 0.000 0.527 246 E N -0.685 119.457 120.200 -0.096 0.000 2.070 246 E HA -0.327 4.023 4.350 0.000 0.000 0.197 246 E C 1.757 178.213 176.600 -0.240 0.000 1.004 246 E CA 2.122 58.382 56.400 -0.234 0.000 0.805 246 E CB -0.428 29.136 29.700 -0.227 0.000 0.744 246 E HN 0.692 nan 8.360 nan 0.000 0.451 247 H N -0.168 118.832 119.070 -0.117 0.000 2.321 247 H HA -0.080 4.476 4.556 0.000 0.000 0.300 247 H C 2.241 177.499 175.328 -0.118 0.000 1.087 247 H CA 1.646 57.631 56.048 -0.104 0.000 1.319 247 H CB -0.253 29.448 29.762 -0.101 0.000 1.379 247 H HN 0.037 nan 8.280 nan 0.000 0.501 248 V N 0.224 120.137 119.914 -0.001 0.000 2.490 248 V HA -0.283 3.837 4.120 0.000 0.000 0.250 248 V C 1.907 177.920 176.094 -0.136 0.000 1.061 248 V CA 1.715 63.977 62.300 -0.065 0.000 1.064 248 V CB -0.668 31.134 31.823 -0.036 0.000 0.670 248 V HN 0.447 nan 8.190 nan 0.000 0.461 249 Y N 0.989 121.054 120.300 -0.393 0.000 2.421 249 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 249 Y C 2.306 178.060 175.900 -0.244 0.000 1.136 249 Y CA 1.643 59.500 58.100 -0.405 0.000 1.255 249 Y CB 0.066 38.156 38.460 -0.617 0.000 0.991 249 Y HN 0.409 nan 8.280 nan 0.000 0.552 250 E N -1.332 118.763 120.200 -0.174 0.000 2.057 250 E HA -0.111 4.239 4.350 0.000 0.000 0.190 250 E C 2.211 178.715 176.600 -0.160 0.000 0.969 250 E CA 1.441 57.735 56.400 -0.177 0.000 0.812 250 E CB -0.273 29.359 29.700 -0.113 0.000 0.777 250 E HN 0.457 nan 8.360 nan 0.000 0.455 251 T N -1.041 113.445 114.554 -0.113 0.000 2.962 251 T HA -0.026 4.324 4.350 0.000 0.000 0.270 251 T C 0.706 175.345 174.700 -0.102 0.000 1.088 251 T CA 0.366 62.415 62.100 -0.084 0.000 1.127 251 T CB -0.064 68.773 68.868 -0.051 0.000 0.883 251 T HN -0.108 nan 8.240 nan 0.000 0.493 252 V N 1.708 121.530 119.914 -0.154 0.000 2.638 252 V HA 0.384 4.504 4.120 0.000 0.000 0.306 252 V C -0.751 175.195 176.094 -0.246 0.000 1.052 252 V CA -1.521 60.679 62.300 -0.166 0.000 0.885 252 V CB 1.846 33.564 31.823 -0.174 0.000 0.999 252 V HN 0.267 nan 8.190 nan 0.000 0.424 253 D N 3.583 123.872 120.400 -0.184 0.000 2.342 253 D HA 0.267 4.908 4.640 0.000 0.000 0.260 253 D C 0.622 176.823 176.300 -0.165 0.000 1.278 253 D CA 0.316 54.203 54.000 -0.189 0.000 0.910 253 D CB 1.001 41.751 40.800 -0.084 0.000 1.079 253 D HN 0.518 nan 8.370 nan 0.000 0.496 254 I N 1.471 121.917 120.570 -0.206 0.000 2.726 254 I HA -0.063 4.107 4.170 0.000 0.000 0.243 254 I C 1.435 177.611 176.117 0.098 0.000 1.082 254 I CA -0.164 61.060 61.300 -0.127 0.000 1.447 254 I CB -0.527 37.443 38.000 -0.050 0.000 1.250 254 I HN 0.166 nan 8.210 nan 0.000 0.453 255 S N 0.000 115.774 115.700 0.124 0.000 2.498 255 S HA 0.000 4.470 4.470 0.000 0.000 0.327 255 S CA 0.000 58.296 58.200 0.160 0.000 1.107 255 S CB 0.000 63.342 63.200 0.237 0.000 0.593 255 S HN 0.000 nan 8.310 nan 0.000 0.517